(5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone

C12H18O2 — CID 5375341

IUPAC(5E)-3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one
SMILESCC(=C)O/C=C\1/CC(=O)CC(C1)(C)C
InChIInChI=1S/C12H18O2/c1-9(2)14-8-10-5-11(13)7-12(3,4)6-10/h8H,1,5-7H2,2-4H3/b10-8-
InChIKeyNSIXOIIYLVNYLK-NTMALXAHSA-N
MW194.27 g/mol
LogP2.00
Rot. Bonds2

About (5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone

(5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone (PubChem CID 5375341) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (5E)-3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone
PubChem CID5375341
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(5E)-3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one
SMILESCC(=C)O/C=C\1/CC(=O)CC(C1)(C)C
InChIInChI=1S/C12H18O2/c1-9(2)14-8-10-5-11(13)7-12(3,4)6-10/h8H,1,5-7H2,2-4H3/b10-8-
InChIKeyNSIXOIIYLVNYLK-NTMALXAHSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity285

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Isopropenyloxymethylene-3,3-dimethyl-cyclohexanone
CID 606492
(E)-10-methoxy-7,7-dimethyldec-9-en-5-one
CID 12757741
4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
CID 14414123
2-(Ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 107430834
4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one
CID 134882451
4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one
CID 134882582
2-(Ethoxymethylidene)-4-methylcyclohexan-1-one
CID 63708988
(5Z)-3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one
CID 12087101
1-[(E)-3-ethoxyprop-2-enyl]-2-oxocyclohexane-1-carbaldehyde
CID 13218022
2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione
CID 13218031
2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one
CID 13218035
(6E)-2,2-dimethyl-6-(propan-2-yloxymethylidene)cyclohexan-1-one
CID 12389588

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone?
The IUPAC name of (5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone (CID 5375341) is (5E)-3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one.
What is the SMILES notation for (5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone?
The canonical SMILES for (5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone is CC(=C)O/C=C\1/CC(=O)CC(C1)(C)C.
What is the InChIKey of (5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone?
The InChIKey is NSIXOIIYLVNYLK-NTMALXAHSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)14-8-10-5-11(13)7-12(3,4)6-10/h8H,1,5-7H2,2-4H3/b10-8-.
What are the key properties of (5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone?
(5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone has a molecular weight of 194.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone is sourced from PubChem (CID 5375341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).