2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one

C15H22O2 — CID 101289687

IUPAC2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one
SMILESCC1=CCC(/C(C)=C\C(=O)CC(C)C)CC1=O
InChIInChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,8,10,13H,6-7,9H2,1-4H3/b12-8-
InChIKeyKXTCYNARSLCXMW-WQLSENKSSA-N
MW234.34 g/mol
LogP3.47
Rot. Bonds4

About 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one

2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one (PubChem CID 101289687) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one
PubChem CID101289687
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one
SMILESCC1=CCC(/C(C)=C\C(=O)CC(C)C)CC1=O
InChIInChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,8,10,13H,6-7,9H2,1-4H3/b12-8-
InChIKeyKXTCYNARSLCXMW-WQLSENKSSA-N
XLogP3.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one (CID 101289687) is 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one is CC1=CCC(/C(C)=C\C(=O)CC(C)C)CC1=O.
What is the InChIKey of 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one?
The InChIKey is KXTCYNARSLCXMW-WQLSENKSSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,8,10,13H,6-7,9H2,1-4H3/b12-8-.
What are the key properties of 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one?
2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 101289687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).