(E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid

C15H20O3 — CID 83959086

IUPAC(E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1ccc(OC)cc1CC
InChIInChI=1S/C15H20O3/c1-4-6-12(10-15(16)17)14-8-7-13(18-3)9-11(14)5-2/h7-10H,4-6H2,1-3H3,(H,16,17)/b12-10+
InChIKeyIMHVVEBCOYKQNA-ZRDIBKRKSA-N
MW248.32 g/mol
LogP3.53
Rot. Bonds6

About (E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid

(E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid (PubChem CID 83959086) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid
PubChem CID83959086
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1ccc(OC)cc1CC
InChIInChI=1S/C15H20O3/c1-4-6-12(10-15(16)17)14-8-7-13(18-3)9-11(14)5-2/h7-10H,4-6H2,1-3H3,(H,16,17)/b12-10+
InChIKeyIMHVVEBCOYKQNA-ZRDIBKRKSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethoxyphenyl)oct-2-enoic acid
CID 10516728
2-ethyl-4-methoxybenzoate
CID 23362607
2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid
CID 69344543
(E)-3-(3-chloro-2-methoxyphenyl)hex-2-enoic acid
CID 66969645
2-ethyl-4-methoxy-1-prop-1-en-2-ylbenzene
CID 70232732
(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid
CID 83957347
(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid
CID 83949724
(E)-4-(2,5-dimethoxyphenyl)hept-3-enoic acid
CID 83958691
3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
CID 70408350
(E)-3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)hex-2-en-1-one
CID 10248342
4-methoxy-2-(2-oxoethyl)benzoic acid
CID 75466148
(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid
CID 83957903

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid?
The IUPAC name of (E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid (CID 83959086) is (E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid.
What is the SMILES notation for (E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid?
The canonical SMILES for (E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid is CCC/C(=C\C(=O)O)c1ccc(OC)cc1CC.
What is the InChIKey of (E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid?
The InChIKey is IMHVVEBCOYKQNA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-6-12(10-15(16)17)14-8-7-13(18-3)9-11(14)5-2/h7-10H,4-6H2,1-3H3,(H,16,17)/b12-10+.
What are the key properties of (E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid?
(E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid is sourced from PubChem (CID 83959086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).