(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one

C12H18O — CID 163368977

IUPAC(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one
SMILESC=C1CC(C)(C)CC(=O)/C1=C/CC
InChIInChI=1S/C12H18O/c1-5-6-10-9(2)7-12(3,4)8-11(10)13/h6H,2,5,7-8H2,1,3-4H3/b10-6+
InChIKeyXTAUFWRRFGNWKH-UXBLZVDNSA-N
MW178.27 g/mol
LogP3.27
Rot. Bonds1

About (2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one

(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one (PubChem CID 163368977) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one.

Molecular Properties

Compound Name(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one
PubChem CID163368977
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one
SMILESC=C1CC(C)(C)CC(=O)/C1=C/CC
InChIInChI=1S/C12H18O/c1-5-6-10-9(2)7-12(3,4)8-11(10)13/h6H,2,5,7-8H2,1,3-4H3/b10-6+
InChIKeyXTAUFWRRFGNWKH-UXBLZVDNSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one?
The IUPAC name of (2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one (CID 163368977) is (2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one.
What is the SMILES notation for (2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one?
The canonical SMILES for (2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one is C=C1CC(C)(C)CC(=O)/C1=C/CC.
What is the InChIKey of (2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one?
The InChIKey is XTAUFWRRFGNWKH-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H18O/c1-5-6-10-9(2)7-12(3,4)8-11(10)13/h6H,2,5,7-8H2,1,3-4H3/b10-6+.
What are the key properties of (2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one?
(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one is sourced from PubChem (CID 163368977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).