(E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid

C15H20O3 — CID 95458929

IUPAC(E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid
SMILESCOc1ccc(C)cc1/C(C)=C/CCCC(=O)O
InChIInChI=1S/C15H20O3/c1-11-8-9-14(18-3)13(10-11)12(2)6-4-5-7-15(16)17/h6,8-10H,4-5,7H2,1-3H3,(H,16,17)/b12-6+
InChIKeyYVEXNBFYMOOMQB-WUXMJOGZSA-N
MW248.32 g/mol
LogP3.66
Rot. Bonds6

About (E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid

(E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid (PubChem CID 95458929) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid
PubChem CID95458929
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid
SMILESCOc1ccc(C)cc1/C(C)=C/CCCC(=O)O
InChIInChI=1S/C15H20O3/c1-11-8-9-14(18-3)13(10-11)12(2)6-4-5-7-15(16)17/h6,8-10H,4-5,7H2,1-3H3,(H,16,17)/b12-6+
InChIKeyYVEXNBFYMOOMQB-WUXMJOGZSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.66
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-(3-chloro-4-methoxyphenyl)hept-5-enoic acid
CID 95472505
(E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid
CID 82295400
(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid
CID 82079316
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 108795993
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
(Z)-7-(3,4-dimethoxyphenyl)hept-5-enoic acid
CID 146568350
4-[(2-methoxy-5-methylphenyl)sulfamoyl]butanoic acid
CID 28513919
6-[1-(2-methoxy-5-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 60940420
(2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid
CID 127258389
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43240949
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
CID 95453750

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid?
The IUPAC name of (E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid (CID 95458929) is (E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid.
What is the SMILES notation for (E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid?
The canonical SMILES for (E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid is COc1ccc(C)cc1/C(C)=C/CCCC(=O)O.
What is the InChIKey of (E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid?
The InChIKey is YVEXNBFYMOOMQB-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-8-9-14(18-3)13(10-11)12(2)6-4-5-7-15(16)17/h6,8-10H,4-5,7H2,1-3H3,(H,16,17)/b12-6+.
What are the key properties of (E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid?
(E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid is sourced from PubChem (CID 95458929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).