4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one

C17H28O2 — CID 139425402

IUPAC4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one
SMILESC=C1CC(=O)CC(CCC)(CCC)C1C(=C)OCC
InChIInChI=1S/C17H28O2/c1-6-9-17(10-7-2)12-15(18)11-13(4)16(17)14(5)19-8-3/h16H,4-12H2,1-3H3
InChIKeyXVEJNLLRJTUUII-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.66
Rot. Bonds7

About 4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one

4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one (PubChem CID 139425402) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one
PubChem CID139425402
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one
SMILESC=C1CC(=O)CC(CCC)(CCC)C1C(=C)OCC
InChIInChI=1S/C17H28O2/c1-6-9-17(10-7-2)12-15(18)11-13(4)16(17)14(5)19-8-3/h16H,4-12H2,1-3H3
InChIKeyXVEJNLLRJTUUII-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one?
The IUPAC name of 4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one (CID 139425402) is 4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one.
What is the SMILES notation for 4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one?
The canonical SMILES for 4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one is C=C1CC(=O)CC(CCC)(CCC)C1C(=C)OCC.
What is the InChIKey of 4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one?
The InChIKey is XVEJNLLRJTUUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-9-17(10-7-2)12-15(18)11-13(4)16(17)14(5)19-8-3/h16H,4-12H2,1-3H3.
What are the key properties of 4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one?
4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one is sourced from PubChem (CID 139425402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).