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

C15H22O2 — CID 54402789

IUPAC3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(O)C=CC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C15H22O2/c1-6-15(5,17)10-7-12-11(2)13(16)8-9-14(12,3)4/h6-7,10,17H,1,8-9H2,2-5H3
InChIKeyVOPQCTRWKRAMBB-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.19
Rot. Bonds3

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

3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 54402789) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID54402789
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(O)C=CC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C15H22O2/c1-6-15(5,17)10-7-12-11(2)13(16)8-9-14(12,3)4/h6-7,10,17H,1,8-9H2,2-5H3
InChIKeyVOPQCTRWKRAMBB-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 54402789) is 3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one is C=CC(C)(O)C=CC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is VOPQCTRWKRAMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-6-15(5,17)10-7-12-11(2)13(16)8-9-14(12,3)4/h6-7,10,17H,1,8-9H2,2-5H3.
What are the key properties of 3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 54402789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).