2-(3-chlorophenyl)-6-methylheptanoic acid

C14H19ClO2 — CID 83158941

IUPAC2-(3-chlorophenyl)-6-methylheptanoic acid
SMILESCC(C)CCCC(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClO2/c1-10(2)5-3-8-13(14(16)17)11-6-4-7-12(15)9-11/h4,6-7,9-10,13H,3,5,8H2,1-2H3,(H,16,17)
InChIKeyHNILTCZYNUDCSR-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.33
Rot. Bonds6

About 2-(3-chlorophenyl)-6-methylheptanoic acid

2-(3-chlorophenyl)-6-methylheptanoic acid (PubChem CID 83158941) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-methylheptanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-methylheptanoic acid
PubChem CID83158941
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-(3-chlorophenyl)-6-methylheptanoic acid
SMILESCC(C)CCCC(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClO2/c1-10(2)5-3-8-13(14(16)17)11-6-4-7-12(15)9-11/h4,6-7,9-10,13H,3,5,8H2,1-2H3,(H,16,17)
InChIKeyHNILTCZYNUDCSR-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7-methyl-2-phenyloctanoic acid
CID 83162771
2-(3-chlorophenyl)-5-phenoxypentanoic acid
CID 79431082
2-(3-chlorophenyl)-5-methylhex-4-enoic acid
CID 79440640
2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid
CID 172688988
2-(3-chlorophenyl)-4-morpholin-4-ylbutanoic acid
CID 53487613
3-(3-chlorophenyl)butanoic acid
CID 71683749
6-iodo-2-phenylheptanoic acid
CID 134916337
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
(2S)-2-[2-(3-chlorophenyl)propanoylamino]propanoic acid
CID 119943058
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
2-(3-chlorophenyl)-3-(3-methoxyphenoxy)propanoic acid
CID 117243423

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-methylheptanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-6-methylheptanoic acid (CID 83158941) is 2-(3-chlorophenyl)-6-methylheptanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-6-methylheptanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-6-methylheptanoic acid is CC(C)CCCC(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-6-methylheptanoic acid?
The InChIKey is HNILTCZYNUDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-10(2)5-3-8-13(14(16)17)11-6-4-7-12(15)9-11/h4,6-7,9-10,13H,3,5,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-chlorophenyl)-6-methylheptanoic acid?
2-(3-chlorophenyl)-6-methylheptanoic acid has a molecular weight of 254.76 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-methylheptanoic acid is sourced from PubChem (CID 83158941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).