(2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one

C13H14O3 — CID 10198313

IUPAC(2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)c1ccc(O)c(C)c1O
InChIInChI=1S/C13H14O3/c1-3-4-5-6-12(15)10-7-8-11(14)9(2)13(10)16/h3-8,14,16H,1-2H3/b4-3+,6-5+
InChIKeyGHQDBAZVONWVHX-VNKDHWASSA-N
MW218.25 g/mol
LogP2.72
Rot. Bonds3

About (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one

(2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one (PubChem CID 10198313) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one
PubChem CID10198313
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)c1ccc(O)c(C)c1O
InChIInChI=1S/C13H14O3/c1-3-4-5-6-12(15)10-7-8-11(14)9(2)13(10)16/h3-8,14,16H,1-2H3/b4-3+,6-5+
InChIKeyGHQDBAZVONWVHX-VNKDHWASSA-N
XLogP2.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one (CID 10198313) is (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)c1ccc(O)c(C)c1O.
What is the InChIKey of (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one?
The InChIKey is GHQDBAZVONWVHX-VNKDHWASSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-4-5-6-12(15)10-7-8-11(14)9(2)13(10)16/h3-8,14,16H,1-2H3/b4-3+,6-5+.
What are the key properties of (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one?
(2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one has a molecular weight of 218.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one is sourced from PubChem (CID 10198313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).