5-(4-methoxyphenyl)hexa-2,4-dienoic acid

C13H14O3 — CID 54069539

IUPAC5-(4-methoxyphenyl)hexa-2,4-dienoic acid
SMILESCOc1ccc(C(C)=CC=CC(=O)O)cc1
InChIInChI=1S/C13H14O3/c1-10(4-3-5-13(14)15)11-6-8-12(16-2)9-7-11/h3-9H,1-2H3,(H,14,15)
InChIKeyMFKUUEXPSINGCZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.74
Rot. Bonds4

About 5-(4-methoxyphenyl)hexa-2,4-dienoic acid

5-(4-methoxyphenyl)hexa-2,4-dienoic acid (PubChem CID 54069539) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)hexa-2,4-dienoic acid
PubChem CID54069539
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name5-(4-methoxyphenyl)hexa-2,4-dienoic acid
SMILESCOc1ccc(C(C)=CC=CC(=O)O)cc1
InChIInChI=1S/C13H14O3/c1-10(4-3-5-13(14)15)11-6-8-12(16-2)9-7-11/h3-9H,1-2H3,(H,14,15)
InChIKeyMFKUUEXPSINGCZ-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.74
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

(2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 14347285
(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 173292935
5-(4-methoxyphenyl)hepta-2,4-dienoic acid
CID 54040855
(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid
CID 116822604
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
CID 14347459
(2E,4Z)-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 14347294
4-(4-methoxyphenyl)pent-3-enoic acid
CID 57142531
(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
CID 116822554
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
(NE)-N-[(Z)-3-(4-methoxyphenyl)but-2-enylidene]hydroxylamine
CID 155208974
methyl 5-(4-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 54355919
(E)-5-(4-methoxyphenyl)hex-4-enoic acid
CID 82079765

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)hexa-2,4-dienoic acid?
The IUPAC name of 5-(4-methoxyphenyl)hexa-2,4-dienoic acid (CID 54069539) is 5-(4-methoxyphenyl)hexa-2,4-dienoic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)hexa-2,4-dienoic acid?
The canonical SMILES for 5-(4-methoxyphenyl)hexa-2,4-dienoic acid is COc1ccc(C(C)=CC=CC(=O)O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)hexa-2,4-dienoic acid?
The InChIKey is MFKUUEXPSINGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10(4-3-5-13(14)15)11-6-8-12(16-2)9-7-11/h3-9H,1-2H3,(H,14,15).
What are the key properties of 5-(4-methoxyphenyl)hexa-2,4-dienoic acid?
5-(4-methoxyphenyl)hexa-2,4-dienoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 54069539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).