(4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one

C16H24O2 — CID 102574886

IUPAC(4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one
SMILESCO[C@@H]1C=C(C)C(=O)[C@@H]1/C=C(/C)CCC=C(C)C
InChIInChI=1S/C16H24O2/c1-11(2)7-6-8-12(3)9-14-15(18-5)10-13(4)16(14)17/h7,9-10,14-15H,6,8H2,1-5H3/b12-9-/t14-,15-/m1/s1
InChIKeyZNPABTIYTNJDGK-PUCGFSNJSA-N
MW248.37 g/mol
LogP3.84
Rot. Bonds5

About (4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one

(4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one (PubChem CID 102574886) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one
PubChem CID102574886
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one
SMILESCO[C@@H]1C=C(C)C(=O)[C@@H]1/C=C(/C)CCC=C(C)C
InChIInChI=1S/C16H24O2/c1-11(2)7-6-8-12(3)9-14-15(18-5)10-13(4)16(14)17/h7,9-10,14-15H,6,8H2,1-5H3/b12-9-/t14-,15-/m1/s1
InChIKeyZNPABTIYTNJDGK-PUCGFSNJSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 24768886
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CID 25201143
(3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one
CID 154812590
dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
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CID 71114015
2-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohexa-2,5-diene-1,4-dione
CID 163080709
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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one (CID 102574886) is (4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one is CO[C@@H]1C=C(C)C(=O)[C@@H]1/C=C(/C)CCC=C(C)C.
What is the InChIKey of (4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one?
The InChIKey is ZNPABTIYTNJDGK-PUCGFSNJSA-N. The full InChI is InChI=1S/C16H24O2/c1-11(2)7-6-8-12(3)9-14-15(18-5)10-13(4)16(14)17/h7,9-10,14-15H,6,8H2,1-5H3/b12-9-/t14-,15-/m1/s1.
What are the key properties of (4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one?
(4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one has a molecular weight of 248.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 102574886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).