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

C14H16O3 — CID 54040855

IUPAC5-(4-methoxyphenyl)hepta-2,4-dienoic acid
SMILESCCC(=CC=CC(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O3/c1-3-11(5-4-6-14(15)16)12-7-9-13(17-2)10-8-12/h4-10H,3H2,1-2H3,(H,15,16)
InChIKeyLMFSJBDNXJFLHH-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.13
Rot. Bonds5

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

5-(4-methoxyphenyl)hepta-2,4-dienoic acid (PubChem CID 54040855) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)hepta-2,4-dienoic acid
PubChem CID54040855
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name5-(4-methoxyphenyl)hepta-2,4-dienoic acid
SMILESCCC(=CC=CC(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O3/c1-3-11(5-4-6-14(15)16)12-7-9-13(17-2)10-8-12/h4-10H,3H2,1-2H3,(H,15,16)
InChIKeyLMFSJBDNXJFLHH-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.13
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,4Z)-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 14347294
(2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 14347285
5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 54069539
1-methoxy-4-pent-2-en-3-ylbenzene
CID 85440848
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid
CID 73413850
5-(4-methoxyphenyl)deca-2,4-dienamide
CID 57201086
(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 173292935
1-methoxy-4-[(Z)-1-(4-methoxyphenyl)but-1-en-2-yl]benzene
CID 22860829
(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
CID 70572343
methyl (E)-3-[4-(4-methoxyphenyl)phenyl]pent-2-enoate
CID 82543564
1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene
CID 146168276

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)hepta-2,4-dienoic acid?
The IUPAC name of 5-(4-methoxyphenyl)hepta-2,4-dienoic acid (CID 54040855) is 5-(4-methoxyphenyl)hepta-2,4-dienoic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)hepta-2,4-dienoic acid?
The canonical SMILES for 5-(4-methoxyphenyl)hepta-2,4-dienoic acid is CCC(=CC=CC(=O)O)c1ccc(OC)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)hepta-2,4-dienoic acid?
The InChIKey is LMFSJBDNXJFLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-11(5-4-6-14(15)16)12-7-9-13(17-2)10-8-12/h4-10H,3H2,1-2H3,(H,15,16).
What are the key properties of 5-(4-methoxyphenyl)hepta-2,4-dienoic acid?
5-(4-methoxyphenyl)hepta-2,4-dienoic acid has a molecular weight of 232.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)hepta-2,4-dienoic acid is sourced from PubChem (CID 54040855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).