octyl 3-chlorobenzoate

C15H21ClO2 — CID 527808

IUPACoctyl 3-chlorobenzoate
SMILESCCCCCCCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClO2/c1-2-3-4-5-6-7-11-18-15(17)13-9-8-10-14(16)12-13/h8-10,12H,2-7,11H2,1H3
InChIKeyWQNBXKKGVGKFPV-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.86
Rot. Bonds8

About octyl 3-chlorobenzoate

octyl 3-chlorobenzoate (PubChem CID 527808) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is octyl 3-chlorobenzoate.

Molecular Properties

Compound Nameoctyl 3-chlorobenzoate
PubChem CID527808
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Nameoctyl 3-chlorobenzoate
SMILESCCCCCCCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClO2/c1-2-3-4-5-6-7-11-18-15(17)13-9-8-10-14(16)12-13/h8-10,12H,2-7,11H2,1H3
InChIKeyWQNBXKKGVGKFPV-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.86
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

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
4-bromobutyl 3-chlorobenzoate
CID 12029497
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431
3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91739471
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478
1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738452
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate
CID 175282316

Frequently Asked Questions

What is the IUPAC name of octyl 3-chlorobenzoate?
The IUPAC name of octyl 3-chlorobenzoate (CID 527808) is octyl 3-chlorobenzoate.
What is the SMILES notation for octyl 3-chlorobenzoate?
The canonical SMILES for octyl 3-chlorobenzoate is CCCCCCCCOC(=O)c1cccc(Cl)c1.
What is the InChIKey of octyl 3-chlorobenzoate?
The InChIKey is WQNBXKKGVGKFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-2-3-4-5-6-7-11-18-15(17)13-9-8-10-14(16)12-13/h8-10,12H,2-7,11H2,1H3.
What are the key properties of octyl 3-chlorobenzoate?
octyl 3-chlorobenzoate has a molecular weight of 268.78 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-chlorobenzoate is sourced from PubChem (CID 527808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).