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

C14H16O4 — CID 73413850

IUPAC5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid
SMILESCCC(=CC=CC(=O)O)c1cc(O)ccc1OC
InChIInChI=1S/C14H16O4/c1-3-10(5-4-6-14(16)17)12-9-11(15)7-8-13(12)18-2/h4-9,15H,3H2,1-2H3,(H,16,17)
InChIKeyLTBZTHDNRMXXNT-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.84
Rot. Bonds5

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

5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid (PubChem CID 73413850) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid
PubChem CID73413850
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid
SMILESCCC(=CC=CC(=O)O)c1cc(O)ccc1OC
InChIInChI=1S/C14H16O4/c1-3-10(5-4-6-14(16)17)12-9-11(15)7-8-13(12)18-2/h4-9,15H,3H2,1-2H3,(H,16,17)
InChIKeyLTBZTHDNRMXXNT-UHFFFAOYSA-N
XLogP2.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(5-hydroxy-2-methoxyphenyl)propan-1-one
CID 15574178
5-(4-methoxyphenyl)hepta-2,4-dienoic acid
CID 54040855
acetic acid;2-methoxybenzene-1,4-diol
CID 70568459
1-(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 68757137
(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
CID 116822554
(Z)-3-(2-methoxyphenyl)pent-2-enal
CID 115018197
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
(Z)-2-(2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950731
(2E,4Z)-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 14347294
acetic acid;7-methoxy-8-methylnaphthalen-2-ol
CID 71322908
(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 12741452

Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid?
The IUPAC name of 5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid (CID 73413850) is 5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid.
What is the SMILES notation for 5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid?
The canonical SMILES for 5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid is CCC(=CC=CC(=O)O)c1cc(O)ccc1OC.
What is the InChIKey of 5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid?
The InChIKey is LTBZTHDNRMXXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-10(5-4-6-14(16)17)12-9-11(15)7-8-13(12)18-2/h4-9,15H,3H2,1-2H3,(H,16,17).
What are the key properties of 5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid?
5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroxy-2-methoxyphenyl)hepta-2,4-dienoic acid is sourced from PubChem (CID 73413850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).