3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one

C15H20O2 — CID 57462817

IUPAC3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(C#CC(C)/C=C/O)C(C)(C)CCC1=O
InChIInChI=1S/C15H20O2/c1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4/h8,10-11,16H,7,9H2,1-4H3/b10-8+
InChIKeyATMZVUVZDBEHDW-CSKARUKUSA-N
MW232.32 g/mol
LogP3.40
Rot. Bonds1

About 3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one

3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 57462817) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID57462817
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(C#CC(C)/C=C/O)C(C)(C)CCC1=O
InChIInChI=1S/C15H20O2/c1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4/h8,10-11,16H,7,9H2,1-4H3/b10-8+
InChIKeyATMZVUVZDBEHDW-CSKARUKUSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 57462817) is 3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(C#CC(C)/C=C/O)C(C)(C)CCC1=O.
What is the InChIKey of 3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is ATMZVUVZDBEHDW-CSKARUKUSA-N. The full InChI is InChI=1S/C15H20O2/c1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4/h8,10-11,16H,7,9H2,1-4H3/b10-8+.
What are the key properties of 3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 232.32 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 57462817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).