(4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one

C15H22O2 — CID 6473812

IUPAC(4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O
InChIInChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)8-13-14(16)9-12(4)15(13)17/h6,8-9,13-14,16H,5,7H2,1-4H3/b11-8+/t13-,14+/m1/s1
InChIKeyIRYFKBHIOJHFLA-GELOPOQCSA-N
MW234.34 g/mol
LogP3.19
Rot. Bonds4

About (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one

(4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one (PubChem CID 6473812) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one
PubChem CID6473812
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O
InChIInChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)8-13-14(16)9-12(4)15(13)17/h6,8-9,13-14,16H,5,7H2,1-4H3/b11-8+/t13-,14+/m1/s1
InChIKeyIRYFKBHIOJHFLA-GELOPOQCSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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'}

Analyze (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one (CID 6473812) is (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one is CC(C)=CCC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O.
What is the InChIKey of (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
The InChIKey is IRYFKBHIOJHFLA-GELOPOQCSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)8-13-14(16)9-12(4)15(13)17/h6,8-9,13-14,16H,5,7H2,1-4H3/b11-8+/t13-,14+/m1/s1.
What are the key properties of (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
(4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 6473812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).