2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid

C26H42O4 — CID 139819125

IUPAC2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCCC(CC(CC)CCCC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C26H42O4/c1-4-7-9-10-11-12-13-17-22(20-21(6-3)16-8-5-2)30-26(29)24-19-15-14-18-23(24)25(27)28/h14-15,18-19,21-22H,4-13,16-17,20H2,1-3H3,(H,27,28)
InChIKeyUYGUKPKYCHPOKL-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.66
Rot. Bonds17

About 2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid

2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid (PubChem CID 139819125) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid
PubChem CID139819125
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCCC(CC(CC)CCCC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C26H42O4/c1-4-7-9-10-11-12-13-17-22(20-21(6-3)16-8-5-2)30-26(29)24-19-15-14-18-23(24)25(27)28/h14-15,18-19,21-22H,4-13,16-17,20H2,1-3H3,(H,27,28)
InChIKeyUYGUKPKYCHPOKL-UHFFFAOYSA-N
XLogP7.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.66
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
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
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-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
CID 69030749
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
tetradecan-5-yl 2-methylbenzoate
CID 531583
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid (CID 139819125) is 2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid is CCCCCCCCCC(CC(CC)CCCC)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid?
The InChIKey is UYGUKPKYCHPOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-7-9-10-11-12-13-17-22(20-21(6-3)16-8-5-2)30-26(29)24-19-15-14-18-23(24)25(27)28/h14-15,18-19,21-22H,4-13,16-17,20H2,1-3H3,(H,27,28).
What are the key properties of 2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid?
2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid has a molecular weight of 418.62 g/mol, XLogP of 7.66, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 139819125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).