2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid

C15H17ClO2 — CID 114190066

IUPAC2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid
SMILESCC(C)(C)C#CCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO2/c1-15(2,3)10-4-5-13(14(17)18)11-6-8-12(16)9-7-11/h6-9,13H,5H2,1-3H3,(H,17,18)
InChIKeyWNMIIKLQUGSDGI-UHFFFAOYSA-N
MW264.75 g/mol
LogP3.95
Rot. Bonds3

About 2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid

2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid (PubChem CID 114190066) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid
PubChem CID114190066
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid
SMILESCC(C)(C)C#CCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO2/c1-15(2,3)10-4-5-13(14(17)18)11-6-8-12(16)9-7-11/h6-9,13H,5H2,1-3H3,(H,17,18)
InChIKeyWNMIIKLQUGSDGI-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid
CID 79440157
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790
2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid
CID 68626161
(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid
CID 27281938
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
(2S)-2-(4-chlorophenyl)pent-4-enoic acid
CID 11447156
2-(4-chlorophenyl)-4-methylidenehexanoic acid
CID 79440388
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
2,6,6-trimethylhept-4-ynoic acid
CID 21307528

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid?
The IUPAC name of 2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid (CID 114190066) is 2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid is CC(C)(C)C#CCC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid?
The InChIKey is WNMIIKLQUGSDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-15(2,3)10-4-5-13(14(17)18)11-6-8-12(16)9-7-11/h6-9,13H,5H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid?
2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid has a molecular weight of 264.75 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid is sourced from PubChem (CID 114190066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).