2-(3-chlorophenyl)-5-methylhex-4-enoic acid

C13H15ClO2 — CID 79440640

IUPAC2-(3-chlorophenyl)-5-methylhex-4-enoic acid
SMILESCC(C)=CCC(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO2/c1-9(2)6-7-12(13(15)16)10-4-3-5-11(14)8-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)
InChIKeyYGYZFBDVEBSYLK-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.86
Rot. Bonds4

About 2-(3-chlorophenyl)-5-methylhex-4-enoic acid

2-(3-chlorophenyl)-5-methylhex-4-enoic acid (PubChem CID 79440640) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methylhex-4-enoic acid
PubChem CID79440640
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name2-(3-chlorophenyl)-5-methylhex-4-enoic acid
SMILESCC(C)=CCC(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO2/c1-9(2)6-7-12(13(15)16)10-4-3-5-11(14)8-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)
InChIKeyYGYZFBDVEBSYLK-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-methyl-2-phenylhex-4-enoic acid
CID 71722760
2-(3-chlorophenyl)-6-methylheptanoic acid
CID 83158941
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771
2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid
CID 79440566
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
CID 103578383
2-(3-chlorophenyl)-3-(3-methoxyphenoxy)propanoic acid
CID 117243423
3-(5-bromo-2-fluorophenyl)-2-(3-chlorophenyl)propanoic acid
CID 79440337
2-(3-chlorophenyl)-3-(2-methoxyphenoxy)propanoic acid
CID 117243365
3-(2-chloro-3-fluorophenyl)-2-(3-chlorophenyl)propanoic acid
CID 115983264
2-(3-chlorophenyl)-5-phenoxypentanoic acid
CID 79431082

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methylhex-4-enoic acid?
The IUPAC name of 2-(3-chlorophenyl)-5-methylhex-4-enoic acid (CID 79440640) is 2-(3-chlorophenyl)-5-methylhex-4-enoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methylhex-4-enoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-5-methylhex-4-enoic acid is CC(C)=CCC(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-5-methylhex-4-enoic acid?
The InChIKey is YGYZFBDVEBSYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-9(2)6-7-12(13(15)16)10-4-3-5-11(14)8-10/h3-6,8,12H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-chlorophenyl)-5-methylhex-4-enoic acid?
2-(3-chlorophenyl)-5-methylhex-4-enoic acid has a molecular weight of 238.71 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-methylhex-4-enoic acid is sourced from PubChem (CID 79440640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).