(Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid

C17H23ClO2 — CID 67448455

IUPAC(Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid
SMILESCC(C)C/C(C(=O)O)=C(\CC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO2/c1-11(2)9-15(13-5-7-14(18)8-6-13)16(17(19)20)10-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,19,20)/b16-15-
InChIKeyYNRUKOKPLOGXAT-NXVVXOECSA-N
MW294.82 g/mol
LogP5.27
Rot. Bonds6

About (Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid

(Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid (PubChem CID 67448455) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid
PubChem CID67448455
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name(Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid
SMILESCC(C)C/C(C(=O)O)=C(\CC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO2/c1-11(2)9-15(13-5-7-14(18)8-6-13)16(17(19)20)10-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,19,20)/b16-15-
InChIKeyYNRUKOKPLOGXAT-NXVVXOECSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.82
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64642371
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
4-chloro(13C)benzoic acid
CID 66995527
4-chlorobenzoic acid;fluoromethane
CID 174932068
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
(E)-1-(4-chlorophenyl)-4-methylpent-2-en-1-one
CID 12881546
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
(E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid
CID 23242044
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 134003876

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid?
The IUPAC name of (Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid (CID 67448455) is (Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid is CC(C)C/C(C(=O)O)=C(\CC(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid?
The InChIKey is YNRUKOKPLOGXAT-NXVVXOECSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-11(2)9-15(13-5-7-14(18)8-6-13)16(17(19)20)10-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,19,20)/b16-15-.
What are the key properties of (Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid?
(Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid has a molecular weight of 294.82 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid is sourced from PubChem (CID 67448455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).