2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one

C11H18O2 — CID 77036538

IUPAC2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one
SMILESCCOC=C1CC(C)(C)CCC1=O
InChIInChI=1S/C11H18O2/c1-4-13-8-9-7-11(2,3)6-5-10(9)12/h8H,4-7H2,1-3H3
InChIKeyHXOQNZPZEIXDAN-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds2

About 2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one

2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one (PubChem CID 77036538) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one
PubChem CID77036538
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one
SMILESCCOC=C1CC(C)(C)CCC1=O
InChIInChI=1S/C11H18O2/c1-4-13-8-9-7-11(2,3)6-5-10(9)12/h8H,4-7H2,1-3H3
InChIKeyHXOQNZPZEIXDAN-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one?
The IUPAC name of 2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one (CID 77036538) is 2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one is CCOC=C1CC(C)(C)CCC1=O.
What is the InChIKey of 2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one?
The InChIKey is HXOQNZPZEIXDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-13-8-9-7-11(2,3)6-5-10(9)12/h8H,4-7H2,1-3H3.
What are the key properties of 2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one?
2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylidene)-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 77036538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).