2,2-Dimethylheptanoic acid

CAT: 0926-PAA25073-01Size: 0.25 gDry Ice: NoHazardous: No

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CAT#:0926-PAA25073-01Size:0.25 g

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CAS Number

14250-73-8

MDL Number

MFCD00128234

Smiles

CCCCCC (C) (C) C (=O) O

Molecular Formula

C9H18O2

Molecular Weight

158.24 g/mol

Controlled

Chemical Information

2,2-Dimethylheptanoic acid

CAS Number	14250-73-8
PubChem CID	9801869
IUPAC Name	2,2-dimethylheptanoic acid
Molecular Formula	C9H18O2
Molecular Weight	158.24
XLogP	3.2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	128

SMILES

CCCCCC(C)(C)C(=O)O

InChI

InChI=1S/C9H18O2/c1-4-5-6-7-9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11)

InChIKey

QRMMMWOSHHVOCJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 14250-73-8

CID: 9801869

Formula: C9H18O2

MW: 158.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	158.24
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	158.130679813
Monoisotopic Mass	158.130679813
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	128
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
CCA14621-01	5,5-Dimethylheptanoic acid
QAA89892-01	6,6-Dimethylheptanoic acid
AAA81372	2,2-Dimethylhexanoic Acid
HDA60803-01	2,3-Dimethylpentanoic acid
FAA86833-01	2,4-Dimethylpentanoic acid
VCA62182-01	2,4-Dimethylhexanoic acid
ZAA35379-01	2-Ethyl-2,5-dimethylhexanoic acid
DAA63923-01	2-Hydroxy-2,4-dimethylpentanoic acid
QID95433-01	3,3-Difluoro-2,2-dimethylpentanoic acid
YGC03472-01	5-Amino-2,2-dimethylpentanoic acid hydrochloride

Catalog	Name
HY-W674311-01	2,6-Dimethylheptanoic acid
RG-A262917-01	7-Iodo-2,2-Dimethylheptanoic Acid
RG-A262916-01	7-Chloro-2,2-Dimethylheptanoic Acid
sc-484917	1-Methoxy-3,4-dimethylheptanoic acid
D3727-70	2,2-Diphenylpentanoic Acid (2,2-Diphenylvaleric Acid)
PC1007558-01	2- (2-Pyridyloxy) acetic acid;2,2,2-trifluoroacetic acid
TRC-T895695-1G	2,2,2-Triphenylacetic Acid
RG-T180914-01	2,2,2-Trichloroacetic Acid
PC49665-01	2,2,2-Trifluoroethanesulphonic acid
A0536-45	2-Acetylthioisobutyric Acid ((2-Acetylthio) -2-methylpropanoic Acid)