4-(17-carboxyheptadecyl)-3-methylbenzoic acid

C26H42O4 — CID 54333314

IUPAC4-(17-carboxyheptadecyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C26H42O4/c1-22-21-24(26(29)30)20-19-23(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-25(27)28/h19-21H,2-18H2,1H3,(H,27,28)(H,29,30)
InChIKeySZVXLADGQLJJPX-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.56
Rot. Bonds19

About 4-(17-carboxyheptadecyl)-3-methylbenzoic acid

4-(17-carboxyheptadecyl)-3-methylbenzoic acid (PubChem CID 54333314) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 4-(17-carboxyheptadecyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(17-carboxyheptadecyl)-3-methylbenzoic acid
PubChem CID54333314
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name4-(17-carboxyheptadecyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C26H42O4/c1-22-21-24(26(29)30)20-19-23(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-25(27)28/h19-21H,2-18H2,1H3,(H,27,28)(H,29,30)
InChIKeySZVXLADGQLJJPX-UHFFFAOYSA-N
XLogP7.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.56
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

4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 69484770
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
3,4-didodecylbenzoic acid
CID 71073316
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
8-[4-methyl-2-[(Z)-prop-1-enyl]phenyl]octanoic acid
CID 139585985
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
11-(3-oxocyclopropen-1-yl)undecanoic acid
CID 10243288

Frequently Asked Questions

What is the IUPAC name of 4-(17-carboxyheptadecyl)-3-methylbenzoic acid?
The IUPAC name of 4-(17-carboxyheptadecyl)-3-methylbenzoic acid (CID 54333314) is 4-(17-carboxyheptadecyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(17-carboxyheptadecyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(17-carboxyheptadecyl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 4-(17-carboxyheptadecyl)-3-methylbenzoic acid?
The InChIKey is SZVXLADGQLJJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-22-21-24(26(29)30)20-19-23(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-25(27)28/h19-21H,2-18H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-(17-carboxyheptadecyl)-3-methylbenzoic acid?
4-(17-carboxyheptadecyl)-3-methylbenzoic acid has a molecular weight of 418.62 g/mol, XLogP of 7.56, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(17-carboxyheptadecyl)-3-methylbenzoic acid is sourced from PubChem (CID 54333314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).