2-[(2-chlorophenyl)methyl]octanoic acid

C15H21ClO2 — CID 60793381

IUPAC2-[(2-chlorophenyl)methyl]octanoic acid
SMILESCCCCCCC(Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H21ClO2/c1-2-3-4-5-9-13(15(17)18)11-12-8-6-7-10-14(12)16/h6-8,10,13H,2-5,9,11H2,1H3,(H,17,18)
InChIKeyKNHUOPBQLGGMKA-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.55
Rot. Bonds8

About 2-[(2-chlorophenyl)methyl]octanoic acid

2-[(2-chlorophenyl)methyl]octanoic acid (PubChem CID 60793381) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]octanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]octanoic acid
PubChem CID60793381
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name2-[(2-chlorophenyl)methyl]octanoic acid
SMILESCCCCCCC(Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H21ClO2/c1-2-3-4-5-9-13(15(17)18)11-12-8-6-7-10-14(12)16/h6-8,10,13H,2-5,9,11H2,1H3,(H,17,18)
InChIKeyKNHUOPBQLGGMKA-UHFFFAOYSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472
2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
CID 106454854
2-benzyldodecanoic acid
CID 14250629
2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
CID 60794360
2-[(2-chlorophenyl)methyl]-5-(2-methoxyethoxy)pentanoic acid
CID 103410965
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
1-(2-chlorophenyl)-N-methylundecan-2-amine
CID 63415015
1-(2-chlorophenyl)-N-methyldodecan-2-amine
CID 63414970
2-(pyridin-3-ylmethyl)decanoic acid
CID 139906177
2-hexylnonanoic acid
CID 18521424
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]octanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]octanoic acid (CID 60793381) is 2-[(2-chlorophenyl)methyl]octanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]octanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]octanoic acid is CCCCCCC(Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]octanoic acid?
The InChIKey is KNHUOPBQLGGMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-2-3-4-5-9-13(15(17)18)11-12-8-6-7-10-14(12)16/h6-8,10,13H,2-5,9,11H2,1H3,(H,17,18).
What are the key properties of 2-[(2-chlorophenyl)methyl]octanoic acid?
2-[(2-chlorophenyl)methyl]octanoic acid has a molecular weight of 268.78 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]octanoic acid is sourced from PubChem (CID 60793381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).