(3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one

C13H14O3 — CID 143932136

IUPAC(3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one
SMILESC=C/C=C(\C)CC(=O)c1ccc(O)cc1O
InChIInChI=1S/C13H14O3/c1-3-4-9(2)7-12(15)11-6-5-10(14)8-13(11)16/h3-6,8,14,16H,1,7H2,2H3/b9-4+
InChIKeyKBQFOBWEIOTJKI-RUDMXATFSA-N
MW218.25 g/mol
LogP2.80
Rot. Bonds4

About (3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one

(3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one (PubChem CID 143932136) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one.

Molecular Properties

Compound Name(3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one
PubChem CID143932136
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one
SMILESC=C/C=C(\C)CC(=O)c1ccc(O)cc1O
InChIInChI=1S/C13H14O3/c1-3-4-9(2)7-12(15)11-6-5-10(14)8-13(11)16/h3-6,8,14,16H,1,7H2,2H3/b9-4+
InChIKeyKBQFOBWEIOTJKI-RUDMXATFSA-N
XLogP2.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one?
The IUPAC name of (3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one (CID 143932136) is (3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one.
What is the SMILES notation for (3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one?
The canonical SMILES for (3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one is C=C/C=C(\C)CC(=O)c1ccc(O)cc1O.
What is the InChIKey of (3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one?
The InChIKey is KBQFOBWEIOTJKI-RUDMXATFSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-4-9(2)7-12(15)11-6-5-10(14)8-13(11)16/h3-6,8,14,16H,1,7H2,2H3/b9-4+.
What are the key properties of (3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one?
(3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one has a molecular weight of 218.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2,4-dihydroxyphenyl)-3-methylhexa-3,5-dien-1-one is sourced from PubChem (CID 143932136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).