pentadecan-5-yl 2-methoxybenzoate

C23H38O3 — CID 531554

IUPACpentadecan-5-yl 2-methoxybenzoate
SMILESCCCCCCCCCCC(CCCC)OC(=O)c1ccccc1OC
InChIInChI=1S/C23H38O3/c1-4-6-8-9-10-11-12-13-17-20(16-7-5-2)26-23(24)21-18-14-15-19-22(21)25-3/h14-15,18-20H,4-13,16-17H2,1-3H3
InChIKeyMDAOWBJBOINKFW-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.94
Rot. Bonds15

About pentadecan-5-yl 2-methoxybenzoate

pentadecan-5-yl 2-methoxybenzoate (PubChem CID 531554) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is pentadecan-5-yl 2-methoxybenzoate.

Molecular Properties

Compound Namepentadecan-5-yl 2-methoxybenzoate
PubChem CID531554
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Namepentadecan-5-yl 2-methoxybenzoate
SMILESCCCCCCCCCCC(CCCC)OC(=O)c1ccccc1OC
InChIInChI=1S/C23H38O3/c1-4-6-8-9-10-11-12-13-17-20(16-7-5-2)26-23(24)21-18-14-15-19-22(21)25-3/h14-15,18-20H,4-13,16-17H2,1-3H3
InChIKeyMDAOWBJBOINKFW-UHFFFAOYSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentadecan-5-yl 2-methoxybenzoate 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

tetradecan-4-yl 2-methoxybenzoate
CID 531550
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
tetradecan-5-yl 2-methylbenzoate
CID 531583
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
tetradecan-4-yl 2-chlorobenzoate
CID 531605
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423562

Frequently Asked Questions

What is the IUPAC name of pentadecan-5-yl 2-methoxybenzoate?
The IUPAC name of pentadecan-5-yl 2-methoxybenzoate (CID 531554) is pentadecan-5-yl 2-methoxybenzoate.
What is the SMILES notation for pentadecan-5-yl 2-methoxybenzoate?
The canonical SMILES for pentadecan-5-yl 2-methoxybenzoate is CCCCCCCCCCC(CCCC)OC(=O)c1ccccc1OC.
What is the InChIKey of pentadecan-5-yl 2-methoxybenzoate?
The InChIKey is MDAOWBJBOINKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-4-6-8-9-10-11-12-13-17-20(16-7-5-2)26-23(24)21-18-14-15-19-22(21)25-3/h14-15,18-20H,4-13,16-17H2,1-3H3.
What are the key properties of pentadecan-5-yl 2-methoxybenzoate?
pentadecan-5-yl 2-methoxybenzoate has a molecular weight of 362.55 g/mol, XLogP of 6.94, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-5-yl 2-methoxybenzoate is sourced from PubChem (CID 531554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).