pentadecan-6-yl 2-chlorobenzoate

C22H35ClO2 — CID 531611

IUPACpentadecan-6-yl 2-chlorobenzoate
SMILESCCCCCCCCCC(CCCCC)OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H35ClO2/c1-3-5-7-8-9-10-12-16-19(15-11-6-4-2)25-22(24)20-17-13-14-18-21(20)23/h13-14,17-19H,3-12,15-16H2,1-2H3
InChIKeyLAECTIQLWWUWOK-UHFFFAOYSA-N
MW366.97 g/mol
LogP7.59
Rot. Bonds14

About pentadecan-6-yl 2-chlorobenzoate

pentadecan-6-yl 2-chlorobenzoate (PubChem CID 531611) has the molecular formula C22H35ClO2 and a molecular weight of 366.97 g/mol. Its IUPAC name is pentadecan-6-yl 2-chlorobenzoate.

Molecular Properties

Compound Namepentadecan-6-yl 2-chlorobenzoate
PubChem CID531611
Molecular FormulaC22H35ClO2
Molecular Weight366.97 g/mol
Exact Mass366.23
IUPAC Namepentadecan-6-yl 2-chlorobenzoate
SMILESCCCCCCCCCC(CCCCC)OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H35ClO2/c1-3-5-7-8-9-10-12-16-19(15-11-6-4-2)25-22(24)20-17-13-14-18-21(20)23/h13-14,17-19H,3-12,15-16H2,1-2H3
InChIKeyLAECTIQLWWUWOK-UHFFFAOYSA-N
XLogP7.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.97
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetradecan-4-yl 2-chlorobenzoate
CID 531605
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
dodecan-6-yl 3-chloro-2-fluorobenzoate
CID 91722717
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
tetradecan-5-yl 2-methylbenzoate
CID 531583
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
pentadecan-5-yl 2-methoxybenzoate
CID 531554
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
CID 69030749

Frequently Asked Questions

What is the IUPAC name of pentadecan-6-yl 2-chlorobenzoate?
The IUPAC name of pentadecan-6-yl 2-chlorobenzoate (CID 531611) is pentadecan-6-yl 2-chlorobenzoate.
What is the SMILES notation for pentadecan-6-yl 2-chlorobenzoate?
The canonical SMILES for pentadecan-6-yl 2-chlorobenzoate is CCCCCCCCCC(CCCCC)OC(=O)c1ccccc1Cl.
What is the InChIKey of pentadecan-6-yl 2-chlorobenzoate?
The InChIKey is LAECTIQLWWUWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClO2/c1-3-5-7-8-9-10-12-16-19(15-11-6-4-2)25-22(24)20-17-13-14-18-21(20)23/h13-14,17-19H,3-12,15-16H2,1-2H3.
What are the key properties of pentadecan-6-yl 2-chlorobenzoate?
pentadecan-6-yl 2-chlorobenzoate has a molecular weight of 366.97 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-6-yl 2-chlorobenzoate is sourced from PubChem (CID 531611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).