4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one

C16H24O3 — CID 143197086

IUPAC4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one
SMILESCCC1(C)CC(O)C(=O)C(C)=C1/C=C/C(C)=C/CO
InChIInChI=1S/C16H24O3/c1-5-16(4)10-14(18)15(19)12(3)13(16)7-6-11(2)8-9-17/h6-8,14,17-18H,5,9-10H2,1-4H3/b7-6+,11-8+
InChIKeyCVIJDXKNYNKWRD-HRCSPUOPSA-N
MW264.37 g/mol
LogP2.55
Rot. Bonds4

About 4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one

4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one (PubChem CID 143197086) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one
PubChem CID143197086
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one
SMILESCCC1(C)CC(O)C(=O)C(C)=C1/C=C/C(C)=C/CO
InChIInChI=1S/C16H24O3/c1-5-16(4)10-14(18)15(19)12(3)13(16)7-6-11(2)8-9-17/h6-8,14,17-18H,5,9-10H2,1-4H3/b7-6+,11-8+
InChIKeyCVIJDXKNYNKWRD-HRCSPUOPSA-N
XLogP2.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.55
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 4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one (CID 143197086) is 4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one is CCC1(C)CC(O)C(=O)C(C)=C1/C=C/C(C)=C/CO.
What is the InChIKey of 4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one?
The InChIKey is CVIJDXKNYNKWRD-HRCSPUOPSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-16(4)10-14(18)15(19)12(3)13(16)7-6-11(2)8-9-17/h6-8,14,17-18H,5,9-10H2,1-4H3/b7-6+,11-8+.
What are the key properties of 4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one?
4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one has a molecular weight of 264.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 143197086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).