Tuberculostearic Acid Ethyl Ester

CAT: 0024-sc-475736Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-475736Size:5 mg

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CAS Number

158648-65-8

Chemical Information

Ethyl 10-methyloctadecanoate

CAS Number	158648-65-8
PubChem CID	629804
IUPAC Name	ethyl 10-methyloctadecanoate
Molecular Formula	C21H42O2
Molecular Weight	326.6
XLogP	9.1
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	18
Heavy Atom Count	23
Formal Charge	0
Complexity	250

SMILES

CCCCCCCCC(C)CCCCCCCCC(=O)OCC

InChI

InChI=1S/C21H42O2/c1-4-6-7-8-11-14-17-20(3)18-15-12-9-10-13-16-19-21(22)23-5-2/h20H,4-19H2,1-3H3

InChIKey

FRZMJSNMFVNJDS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 158648-65-8

CID: 629804

Formula: C21H42O2

MW: 326.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	326.6
XLogP3	9.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	18
Exact Mass	326.318480578
Monoisotopic Mass	326.318480578
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	250
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-475763	Tuberculostearic Acid Ethyl-d5 Ester
sc-474197	Tuberculostearic Acid Methyl Ester
sc-474713	Tuberculostearic Acid Methyl-d3 Ester
sc-475927	Tuberculostearic Acid
sc-205425A	Palmitoleic Acid ethyl ester
sc-205423	Palmitic Acid ethyl ester
sc-204904A	Stearic Acid ethyl ester
sc-205425	Palmitoleic Acid ethyl ester
sc-503271	Behenic Acid Ethyl Ester
sc-205376C	Linoleic Acid ethyl ester

Catalog	Name
468351-01	Tuberculostearic Acid Ethyl Ester
468352	Tuberculostearic Acid Ethyl-d5 Ester
TRC-T897100-500MG	Tuberculostearic Acid Methyl Ester
468354	Tuberculostearic Acid Methyl-d3 Ester
IBA33159-01	Nalidixic acid ethyl ester
FP27361-01	Pyruvic acid ethyl ester
FL45827-01	Linolenic acid ethyl ester
HY-B0747-01	Eicosapentaenoic acid ethyl ester
469799-01	γ-Linolenic Acid Ethyl Ester
468554-01	Valproic Acid Ethyl Ester