1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one

C13H14O4 — CID 68601857

IUPAC1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
SMILESC=CC(=O)C=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C13H14O4/c1-4-10(14)6-5-9-7-11(16-2)13(15)12(8-9)17-3/h4-8,15H,1H2,2-3H3
InChIKeyGARXAMQTMFNMSQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.18
Rot. Bonds5

About 1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one

1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 68601857) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID68601857
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
SMILESC=CC(=O)C=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C13H14O4/c1-4-10(14)6-5-9-7-11(16-2)13(15)12(8-9)17-3/h4-8,15H,1H2,2-3H3
InChIKeyGARXAMQTMFNMSQ-UHFFFAOYSA-N
XLogP2.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162822304
(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
CID 146846078
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate
CID 20980847
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8853497

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of 1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one (CID 68601857) is 1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one is C=CC(=O)C=Cc1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is GARXAMQTMFNMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-4-10(14)6-5-9-7-11(16-2)13(15)12(8-9)17-3/h4-8,15H,1H2,2-3H3.
What are the key properties of 1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one?
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 234.25 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 68601857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).