(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid

C12H12O3 — CID 86306504

IUPAC(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
SMILESCOc1cccc(/C=C\C=C\C(=O)O)c1
InChIInChI=1S/C12H12O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h2-9H,1H3,(H,13,14)/b5-2-,8-3+
InChIKeyXVWJWKYAUAINIZ-IEQZRIFLSA-N
MW204.22 g/mol
LogP2.35
Rot. Bonds4

About (2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid

(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid (PubChem CID 86306504) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
PubChem CID86306504
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
SMILESCOc1cccc(/C=C\C=C\C(=O)O)c1
InChIInChI=1S/C12H12O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h2-9H,1H3,(H,13,14)/b5-2-,8-3+
InChIKeyXVWJWKYAUAINIZ-IEQZRIFLSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
5-(3-methoxyphenyl)penta-2,4-dienamide;hydrochloride
CID 141059857
(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 90682173
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid
CID 54370728
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid (CID 86306504) is (2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid is COc1cccc(/C=C\C=C\C(=O)O)c1.
What is the InChIKey of (2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid?
The InChIKey is XVWJWKYAUAINIZ-IEQZRIFLSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h2-9H,1H3,(H,13,14)/b5-2-,8-3+.
What are the key properties of (2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid?
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid has a molecular weight of 204.22 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 86306504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).