1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one

C14H16O3 — CID 175197578

IUPAC1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
SMILESCCC=CC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C14H16O3/c1-3-4-5-12(15)8-6-11-7-9-13(16)14(10-11)17-2/h4-10,16H,3H2,1-2H3
InChIKeyCYZYUVMFTQXWEI-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.95
Rot. Bonds5

About 1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one

1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one (PubChem CID 175197578) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
PubChem CID175197578
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
SMILESCCC=CC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C14H16O3/c1-3-4-5-12(15)8-6-11-7-9-13(16)14(10-11)17-2/h4-10,16H,3H2,1-2H3
InChIKeyCYZYUVMFTQXWEI-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one
CID 173037337
(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
CID 146846078
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
CID 127040112
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
CID 174827534
CID 174827534
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one (CID 175197578) is 1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one is CCC=CC(=O)C=Cc1ccc(O)c(OC)c1.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one?
The InChIKey is CYZYUVMFTQXWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-4-5-12(15)8-6-11-7-9-13(16)14(10-11)17-2/h4-10,16H,3H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one?
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one has a molecular weight of 232.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one is sourced from PubChem (CID 175197578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).