2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid

C16H21ClO4 — CID 69030749

IUPAC2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
SMILESCCCCCC(CCCl)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H21ClO4/c1-2-3-4-7-12(10-11-17)21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,18,19)
InChIKeyZNOHPURUMCRTQL-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.12
Rot. Bonds9

About 2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid

2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid (PubChem CID 69030749) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
PubChem CID69030749
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
SMILESCCCCCC(CCCl)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H21ClO4/c1-2-3-4-7-12(10-11-17)21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,18,19)
InChIKeyZNOHPURUMCRTQL-UHFFFAOYSA-N
XLogP4.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
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
pentadecan-6-yl 2-chlorobenzoate
CID 531611
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid
CID 139819125
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
tetradecan-4-yl 2-chlorobenzoate
CID 531605
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494

Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid (CID 69030749) is 2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid is CCCCCC(CCCl)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid?
The InChIKey is ZNOHPURUMCRTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-2-3-4-7-12(10-11-17)21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,18,19).
What are the key properties of 2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid?
2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid has a molecular weight of 312.79 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 69030749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).