(E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid

C15H19ClO2 — CID 83957877

IUPAC(E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid
SMILESCCC/C(=C\CC(=O)O)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C15H19ClO2/c1-4-5-12(6-7-15(17)18)13-8-10(2)11(3)9-14(13)16/h6,8-9H,4-5,7H2,1-3H3,(H,17,18)/b12-6+
InChIKeyWFHDYELZWKUYOC-WUXMJOGZSA-N
MW266.77 g/mol
LogP4.62
Rot. Bonds5

About (E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid

(E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid (PubChem CID 83957877) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is (E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid
PubChem CID83957877
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name(E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid
SMILESCCC/C(=C\CC(=O)O)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C15H19ClO2/c1-4-5-12(6-7-15(17)18)13-8-10(2)11(3)9-14(13)16/h6,8-9H,4-5,7H2,1-3H3,(H,17,18)/b12-6+
InChIKeyWFHDYELZWKUYOC-WUXMJOGZSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid
CID 83958588
1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
CID 83957886
(E)-4-(2,5-dimethoxyphenyl)hept-3-enoic acid
CID 83958691
1-(2-chloro-4,5-dimethylphenyl)nonan-1-one
CID 115483569
(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid
CID 83958665
(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid
CID 83949874
(E)-4-(4-aminophenyl)hept-3-enoic acid
CID 112721867
(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid
CID 83957903
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one
CID 115483423
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
(E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid
CID 83959337

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid?
The IUPAC name of (E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid (CID 83957877) is (E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid.
What is the SMILES notation for (E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid?
The canonical SMILES for (E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid is CCC/C(=C\CC(=O)O)c1cc(C)c(C)cc1Cl.
What is the InChIKey of (E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid?
The InChIKey is WFHDYELZWKUYOC-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-4-5-12(6-7-15(17)18)13-8-10(2)11(3)9-14(13)16/h6,8-9H,4-5,7H2,1-3H3,(H,17,18)/b12-6+.
What are the key properties of (E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid?
(E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid has a molecular weight of 266.77 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid is sourced from PubChem (CID 83957877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).