2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid

C24H38O4 — CID 141208728

IUPAC2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCC(CCCCC(C)C)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C24H38O4/c1-4-5-6-7-8-9-15-20(16-11-10-14-19(2)3)28-24(27)22-18-13-12-17-21(22)23(25)26/h12-13,17-20H,4-11,14-16H2,1-3H3,(H,25,26)
InChIKeyNRVIIYFSFJFVPN-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.88
Rot. Bonds15

About 2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid

2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid (PubChem CID 141208728) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
PubChem CID141208728
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCC(CCCCC(C)C)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C24H38O4/c1-4-5-6-7-8-9-15-20(16-11-10-14-19(2)3)28-24(27)22-18-13-12-17-21(22)23(25)26/h12-13,17-20H,4-11,14-16H2,1-3H3,(H,25,26)
InChIKeyNRVIIYFSFJFVPN-UHFFFAOYSA-N
XLogP6.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
CID 69030749
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid
CID 139819125
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
pentadecan-6-yl 2-chlorobenzoate
CID 531611
tetradecan-5-yl 2-methylbenzoate
CID 531583

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid (CID 141208728) is 2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid is CCCCCCCCC(CCCCC(C)C)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid?
The InChIKey is NRVIIYFSFJFVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-4-5-6-7-8-9-15-20(16-11-10-14-19(2)3)28-24(27)22-18-13-12-17-21(22)23(25)26/h12-13,17-20H,4-11,14-16H2,1-3H3,(H,25,26).
What are the key properties of 2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid?
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid has a molecular weight of 390.56 g/mol, XLogP of 6.88, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 141208728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).