2-(17-carboxyheptadecyl)benzoic acid

C25H40O4 — CID 19770577

IUPAC2-(17-carboxyheptadecyl)benzoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCc1ccccc1C(=O)O
InChIInChI=1S/C25H40O4/c26-24(27)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-22-19-16-17-20-23(22)25(28)29/h16-17,19-20H,1-15,18,21H2,(H,26,27)(H,28,29)
InChIKeyNPIQGVQFNQTLNM-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.25
Rot. Bonds19

About 2-(17-carboxyheptadecyl)benzoic acid

2-(17-carboxyheptadecyl)benzoic acid (PubChem CID 19770577) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-(17-carboxyheptadecyl)benzoic acid.

Molecular Properties

Compound Name2-(17-carboxyheptadecyl)benzoic acid
PubChem CID19770577
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2-(17-carboxyheptadecyl)benzoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCc1ccccc1C(=O)O
InChIInChI=1S/C25H40O4/c26-24(27)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-22-19-16-17-20-23(22)25(28)29/h16-17,19-20H,1-15,18,21H2,(H,26,27)(H,28,29)
InChIKeyNPIQGVQFNQTLNM-UHFFFAOYSA-N
XLogP7.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

decanedioic acid;phthalic acid
CID 67564124
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
2-(6-methylheptyl)benzoic acid
CID 23133407
2-(3-fluoropropyl)benzoic acid
CID 83856062
13-[2-[(Z)-1-hydroxypent-1-enyl]phenyl]tridecanoic acid
CID 58721545
azane;2-butylbenzoic acid
CID 174819524
2-(5-methylhexyl)benzoic acid
CID 122392323
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565

Frequently Asked Questions

What is the IUPAC name of 2-(17-carboxyheptadecyl)benzoic acid?
The IUPAC name of 2-(17-carboxyheptadecyl)benzoic acid (CID 19770577) is 2-(17-carboxyheptadecyl)benzoic acid.
What is the SMILES notation for 2-(17-carboxyheptadecyl)benzoic acid?
The canonical SMILES for 2-(17-carboxyheptadecyl)benzoic acid is O=C(O)CCCCCCCCCCCCCCCCCc1ccccc1C(=O)O.
What is the InChIKey of 2-(17-carboxyheptadecyl)benzoic acid?
The InChIKey is NPIQGVQFNQTLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c26-24(27)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-22-19-16-17-20-23(22)25(28)29/h16-17,19-20H,1-15,18,21H2,(H,26,27)(H,28,29).
What are the key properties of 2-(17-carboxyheptadecyl)benzoic acid?
2-(17-carboxyheptadecyl)benzoic acid has a molecular weight of 404.59 g/mol, XLogP of 7.25, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(17-carboxyheptadecyl)benzoic acid is sourced from PubChem (CID 19770577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).