2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid

C32H54O4 — CID 141231360

IUPAC2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCCC(CCCCCC)(CCCCCCCC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C32H54O4/c1-4-7-10-13-15-17-22-27-32(25-20-12-9-6-3,26-21-16-14-11-8-5-2)36-31(35)29-24-19-18-23-28(29)30(33)34/h18-19,23-24H,4-17,20-22,25-27H2,1-3H3,(H,33,34)
InChIKeyJZDXBDPCMKBURZ-UHFFFAOYSA-N
MW502.78 g/mol
LogP10.14
Rot. Bonds23

About 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid

2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid (PubChem CID 141231360) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
PubChem CID141231360
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Name2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCCC(CCCCCC)(CCCCCCCC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C32H54O4/c1-4-7-10-13-15-17-22-27-32(25-20-12-9-6-3,26-21-16-14-11-8-5-2)36-31(35)29-24-19-18-23-28(29)30(33)34/h18-19,23-24H,4-17,20-22,25-27H2,1-3H3,(H,33,34)
InChIKeyJZDXBDPCMKBURZ-UHFFFAOYSA-N
XLogP10.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
CID 54297089
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
CID 70543205
2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
CID 153324580
decane;phthalic acid
CID 158763790
2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid
CID 141029349
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-(dodecylamino)oxycarbonylbenzoic acid
CID 139651025
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439

Frequently Asked Questions

What is the IUPAC name of 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid (CID 141231360) is 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid is CCCCCCCCCC(CCCCCC)(CCCCCCCC)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid?
The InChIKey is JZDXBDPCMKBURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-4-7-10-13-15-17-22-27-32(25-20-12-9-6-3,26-21-16-14-11-8-5-2)36-31(35)29-24-19-18-23-28(29)30(33)34/h18-19,23-24H,4-17,20-22,25-27H2,1-3H3,(H,33,34).
What are the key properties of 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid?
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid has a molecular weight of 502.78 g/mol, XLogP of 10.14, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 141231360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).