6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one

C16H24O3 — CID 57141646

IUPAC6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(C=CC1=C(C)C(=O)C(O)CC1(C)C)OC
InChIInChI=1S/C16H24O3/c1-7-16(5,19-6)9-8-12-11(2)14(18)13(17)10-15(12,3)4/h7-9,13,17H,1,10H2,2-6H3
InChIKeyOWIQVICBNGQSPK-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.81
Rot. Bonds4

About 6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one

6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 57141646) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID57141646
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(C=CC1=C(C)C(=O)C(O)CC1(C)C)OC
InChIInChI=1S/C16H24O3/c1-7-16(5,19-6)9-8-12-11(2)14(18)13(17)10-15(12,3)4/h7-9,13,17H,1,10H2,2-6H3
InChIKeyOWIQVICBNGQSPK-UHFFFAOYSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 57141646) is 6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one is C=CC(C)(C=CC1=C(C)C(=O)C(O)CC1(C)C)OC.
What is the InChIKey of 6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is OWIQVICBNGQSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-7-16(5,19-6)9-8-12-11(2)14(18)13(17)10-15(12,3)4/h7-9,13,17H,1,10H2,2-6H3.
What are the key properties of 6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 264.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 57141646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).