2-tetradecan-7-yloxycarbonylbenzoic acid

C22H34O4 — CID 54069782

IUPAC2-tetradecan-7-yloxycarbonylbenzoic acid
SMILESCCCCCCCC(CCCCCC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H34O4/c1-3-5-7-9-11-15-18(14-10-8-6-4-2)26-22(25)20-17-13-12-16-19(20)21(23)24/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,23,24)
InChIKeyMFPHUGPUFOUPQF-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.24
Rot. Bonds14

About 2-tetradecan-7-yloxycarbonylbenzoic acid

2-tetradecan-7-yloxycarbonylbenzoic acid (PubChem CID 54069782) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-tetradecan-7-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-tetradecan-7-yloxycarbonylbenzoic acid
PubChem CID54069782
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-tetradecan-7-yloxycarbonylbenzoic acid
SMILESCCCCCCCC(CCCCCC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H34O4/c1-3-5-7-9-11-15-18(14-10-8-6-4-2)26-22(25)20-17-13-12-16-19(20)21(23)24/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,23,24)
InChIKeyMFPHUGPUFOUPQF-UHFFFAOYSA-N
XLogP6.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.24
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-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
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
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
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
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
tetradecan-5-yl 2-methylbenzoate
CID 531583

Frequently Asked Questions

What is the IUPAC name of 2-tetradecan-7-yloxycarbonylbenzoic acid?
The IUPAC name of 2-tetradecan-7-yloxycarbonylbenzoic acid (CID 54069782) is 2-tetradecan-7-yloxycarbonylbenzoic acid.
What is the SMILES notation for 2-tetradecan-7-yloxycarbonylbenzoic acid?
The canonical SMILES for 2-tetradecan-7-yloxycarbonylbenzoic acid is CCCCCCCC(CCCCCC)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-tetradecan-7-yloxycarbonylbenzoic acid?
The InChIKey is MFPHUGPUFOUPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-7-9-11-15-18(14-10-8-6-4-2)26-22(25)20-17-13-12-16-19(20)21(23)24/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,23,24).
What are the key properties of 2-tetradecan-7-yloxycarbonylbenzoic acid?
2-tetradecan-7-yloxycarbonylbenzoic acid has a molecular weight of 362.51 g/mol, XLogP of 6.24, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecan-7-yloxycarbonylbenzoic acid is sourced from PubChem (CID 54069782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).