(5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one

C11H14O — CID 53304893

IUPAC(5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@@H]1CC=C(C)C(=O)C1=C
InChIInChI=1S/C11H14O/c1-7(2)10-6-5-8(3)11(12)9(10)4/h5,10H,1,4,6H2,2-3H3/t10-/m0/s1
InChIKeyKPOYOGAPRPWRCP-JTQLQIEISA-N
MW162.23 g/mol
LogP2.65
Rot. Bonds1

About (5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one

(5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 53304893) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID53304893
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@@H]1CC=C(C)C(=O)C1=C
InChIInChI=1S/C11H14O/c1-7(2)10-6-5-8(3)11(12)9(10)4/h5,10H,1,4,6H2,2-3H3/t10-/m0/s1
InChIKeyKPOYOGAPRPWRCP-JTQLQIEISA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 53304893) is (5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)[C@@H]1CC=C(C)C(=O)C1=C.
What is the InChIKey of (5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is KPOYOGAPRPWRCP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14O/c1-7(2)10-6-5-8(3)11(12)9(10)4/h5,10H,1,4,6H2,2-3H3/t10-/m0/s1.
What are the key properties of (5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one?
(5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 53304893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).