2-(4-chlorophenyl)-4-methylidenehexanoic acid

C13H15ClO2 — CID 79440388

IUPAC2-(4-chlorophenyl)-4-methylidenehexanoic acid
SMILESC=C(CC)CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-3-9(2)8-12(13(15)16)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8H2,1H3,(H,15,16)
InChIKeyXMBYVBLFEVIJRA-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.86
Rot. Bonds5

About 2-(4-chlorophenyl)-4-methylidenehexanoic acid

2-(4-chlorophenyl)-4-methylidenehexanoic acid (PubChem CID 79440388) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methylidenehexanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methylidenehexanoic acid
PubChem CID79440388
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name2-(4-chlorophenyl)-4-methylidenehexanoic acid
SMILESC=C(CC)CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-3-9(2)8-12(13(15)16)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8H2,1H3,(H,15,16)
InChIKeyXMBYVBLFEVIJRA-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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

2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 82134375
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
(2S)-2-(4-chlorophenyl)pent-4-enoic acid
CID 11447156
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
2-(4-chlorophenyl)-4-ethoxybutanoic acid
CID 79440541
2-(4-chlorophenyl)-4-methylheptanoic acid
CID 79434395
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
(2S)-2-(4-chlorophenyl)butanamide
CID 174406593
4-oxo-2-phenylhexanoic acid
CID 13284198

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methylidenehexanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-methylidenehexanoic acid (CID 79440388) is 2-(4-chlorophenyl)-4-methylidenehexanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methylidenehexanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-methylidenehexanoic acid is C=C(CC)CC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methylidenehexanoic acid?
The InChIKey is XMBYVBLFEVIJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-9(2)8-12(13(15)16)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 2-(4-chlorophenyl)-4-methylidenehexanoic acid?
2-(4-chlorophenyl)-4-methylidenehexanoic acid has a molecular weight of 238.71 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methylidenehexanoic acid is sourced from PubChem (CID 79440388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).