2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one

C16H26O3 — CID 91393693

IUPAC2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
SMILESC=C(OCC)C1C(C)(C)CC(=O)C(C(C)=O)C1(C)C
InChIInChI=1S/C16H26O3/c1-8-19-11(3)14-15(4,5)9-12(18)13(10(2)17)16(14,6)7/h13-14H,3,8-9H2,1-2,4-7H3
InChIKeyILUYNPFZQQLRMH-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.38
Rot. Bonds4

About 2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one

2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one (PubChem CID 91393693) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one.

Molecular Properties

Compound Name2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
PubChem CID91393693
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
SMILESC=C(OCC)C1C(C)(C)CC(=O)C(C(C)=O)C1(C)C
InChIInChI=1S/C16H26O3/c1-8-19-11(3)14-15(4,5)9-12(18)13(10(2)17)16(14,6)7/h13-14H,3,8-9H2,1-2,4-7H3
InChIKeyILUYNPFZQQLRMH-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Ethoxyvinyl)-3,3,5,5-tetramethylcyclohexanone
CID 118292
2-(2-Ethoxy-2-propenyl)-2-methylcyclohexanone
CID 24977073
3-(1-Ethoxyethenyl)-2-methylcyclohexan-1-one
CID 134901239
4-(1-Ethoxyethenyl)-2,2,3,3-tetramethylcyclohexan-1-one
CID 23079630
2-(1-Ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
CID 23335055
2-(1-Ethoxyethenyl)-2,3,3,4-tetramethylcyclohexan-1-one
CID 68569907
4-(1-Ethoxyethenyl)-2,2,6,6-tetramethylcyclohexan-1-one
CID 91505396
2-(1-Ethoxyethenyl)-4,4,5,5-tetramethylcyclohexan-1-one
CID 117721568
4-(1-Ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one
CID 139425402
3-(2-Ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one
CID 141089272
4-(1-Methoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
CID 142762272
1-(2,5-Dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one
CID 143507694

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one?
The IUPAC name of 2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one (CID 91393693) is 2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one.
What is the SMILES notation for 2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one?
The canonical SMILES for 2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one is C=C(OCC)C1C(C)(C)CC(=O)C(C(C)=O)C1(C)C.
What is the InChIKey of 2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one?
The InChIKey is ILUYNPFZQQLRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-8-19-11(3)14-15(4,5)9-12(18)13(10(2)17)16(14,6)7/h13-14H,3,8-9H2,1-2,4-7H3.
What are the key properties of 2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one?
2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one is sourced from PubChem (CID 91393693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).