2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one

C12H18O — CID 67152484

IUPAC2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1CC=C(C)C(=O)C1
InChIInChI=1S/C12H18O/c1-9(2)4-6-11-7-5-10(3)12(13)8-11/h4-5,11H,6-8H2,1-3H3
InChIKeyXLMBNZDNGKKVPT-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.27
Rot. Bonds2

About 2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one

2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 67152484) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID67152484
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1CC=C(C)C(=O)C1
InChIInChI=1S/C12H18O/c1-9(2)4-6-11-7-5-10(3)12(13)8-11/h4-5,11H,6-8H2,1-3H3
InChIKeyXLMBNZDNGKKVPT-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 67152484) is 2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one is CC(C)=CCC1CC=C(C)C(=O)C1.
What is the InChIKey of 2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is XLMBNZDNGKKVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9(2)4-6-11-7-5-10(3)12(13)8-11/h4-5,11H,6-8H2,1-3H3.
What are the key properties of 2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 67152484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).