4- (Undecyloxy) Benzoic Acid

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CAS Number

15872-44-3

Synonyms

4-undecoxybenzoic acid

Purity

98%

Smiles

CCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O

Chemical Information

4-Undecyloxybenzoic Acid

CAS Number	15872-44-3
PubChem CID	519187
IUPAC Name	4-undecoxybenzoic acid
Molecular Formula	C18H28O3
Molecular Weight	292.4
XLogP	6.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	12
Heavy Atom Count	21
Formal Charge	0
Complexity	257

SMILES

CCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20)

InChIKey

NEJZHJHZOUISSH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15872-44-3

CID: 519187

Formula: C18H28O3

MW: 292.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	292.4
XLogP3	6.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	12
Exact Mass	292.20384475
Monoisotopic Mass	292.20384475
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	257
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

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