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

C17H22O3 — CID 135033927

IUPAC4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid
SMILESCCC(CC)=C(/C=C/c1cccc(OC)c1)CC(=O)O
InChIInChI=1S/C17H22O3/c1-4-14(5-2)15(12-17(18)19)10-9-13-7-6-8-16(11-13)20-3/h6-11H,4-5,12H2,1-3H3,(H,18,19)/b10-9+
InChIKeyWVFXKVGAJRYBOP-MDZDMXLPSA-N
MW274.36 g/mol
LogP4.30
Rot. Bonds7

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

4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid (PubChem CID 135033927) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid.

Molecular Properties

Compound Name4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid
PubChem CID135033927
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid
SMILESCCC(CC)=C(/C=C/c1cccc(OC)c1)CC(=O)O
InChIInChI=1S/C17H22O3/c1-4-14(5-2)15(12-17(18)19)10-9-13-7-6-8-16(11-13)20-3/h6-11H,4-5,12H2,1-3H3,(H,18,19)/b10-9+
InChIKeyWVFXKVGAJRYBOP-MDZDMXLPSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-6-(3-methoxyphenyl)hex-5-en-3-one
CID 71490780
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 174348004
N-(2-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77056258

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid?
The IUPAC name of 4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid (CID 135033927) is 4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid.
What is the SMILES notation for 4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid?
The canonical SMILES for 4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid is CCC(CC)=C(/C=C/c1cccc(OC)c1)CC(=O)O.
What is the InChIKey of 4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid?
The InChIKey is WVFXKVGAJRYBOP-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-14(5-2)15(12-17(18)19)10-9-13-7-6-8-16(11-13)20-3/h6-11H,4-5,12H2,1-3H3,(H,18,19)/b10-9+.
What are the key properties of 4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid?
4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid is sourced from PubChem (CID 135033927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).