(E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid

C14H17ClO3 — CID 95472505

IUPAC(E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid
SMILESCOc1ccc(/C(C)=C/CCCC(=O)O)cc1Cl
InChIInChI=1S/C14H17ClO3/c1-10(5-3-4-6-14(16)17)11-7-8-13(18-2)12(15)9-11/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)/b10-5+
InChIKeyOFJCUWOJTQQUHM-BJMVGYQFSA-N
MW268.74 g/mol
LogP4.01
Rot. Bonds6

About (E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid

(E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid (PubChem CID 95472505) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is (E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid
PubChem CID95472505
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name(E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid
SMILESCOc1ccc(/C(C)=C/CCCC(=O)O)cc1Cl
InChIInChI=1S/C14H17ClO3/c1-10(5-3-4-6-14(16)17)11-7-8-13(18-2)12(15)9-11/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)/b10-5+
InChIKeyOFJCUWOJTQQUHM-BJMVGYQFSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid
CID 82295400
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
CID 95453750
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
(Z)-7-(3,4-dimethoxyphenyl)hept-5-enoic acid
CID 146568350
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
(E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid
CID 82294528

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid?
The IUPAC name of (E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid (CID 95472505) is (E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid.
What is the SMILES notation for (E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid?
The canonical SMILES for (E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid is COc1ccc(/C(C)=C/CCCC(=O)O)cc1Cl.
What is the InChIKey of (E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid?
The InChIKey is OFJCUWOJTQQUHM-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-10(5-3-4-6-14(16)17)11-7-8-13(18-2)12(15)9-11/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)/b10-5+.
What are the key properties of (E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid?
(E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid has a molecular weight of 268.74 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid is sourced from PubChem (CID 95472505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).