4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one

C14H16O4 — CID 162991198

IUPAC4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)C1=CC(C)(O)C(=O)C(C)=C1O
InChIInChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3
InChIKeySJEYUYPBCPRFNM-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.78
Rot. Bonds3

About 4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one

4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 162991198) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID162991198
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)C1=CC(C)(O)C(=O)C(C)=C1O
InChIInChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3
InChIKeySJEYUYPBCPRFNM-UHFFFAOYSA-N
XLogP1.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Sorrentanone
CID 11776653
(S)-3-((2E,4E)-hexa-2,4-dienoyl)-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 11808402
Acrimine B
CID 11356526
Sorbicillinol
CID 102249972
2-Hydroxy-3,6-dimethyl-5-(1-oxo-2,4-hexadienyl)-1,4-benzoquinone
CID 73096966
(6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one
CID 163024742
(2S,6Z)-2-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
CID 170988611
3-((2E,4E)-hexa-2,4-dienoyl)-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate, (+/-)-38
CID 10989900
6-Hydroxy-2,5,6-trimethylcyclohexa-2,4-dien-1-one
CID 12264347
2,6-Dimethyl-4-(trimethylacetyl)-3,6-dihydroxy-2,4-cyclohexadien-1-one
CID 129836327
(R,Z)-2-hydroxy-6-(1-hydroxy-3-methylbutylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700081
(Z)-2-hydroxy-6-(1-hydroxy-3-methylbutylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700086

Frequently Asked Questions

What is the IUPAC name of 4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one (CID 162991198) is 4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one is CC=CC=CC(=O)C1=CC(C)(O)C(=O)C(C)=C1O.
What is the InChIKey of 4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is SJEYUYPBCPRFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3.
What are the key properties of 4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one?
4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 248.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162991198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).