3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one

C13H22O2 — CID 14111226

IUPAC3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one
SMILESC=C(OCC)C1CC(=O)CCC1C(C)C
InChIInChI=1S/C13H22O2/c1-5-15-10(4)13-8-11(14)6-7-12(13)9(2)3/h9,12-13H,4-8H2,1-3H3
InChIKeyWPSWKURGQCEUCN-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds4

About 3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one

3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one (PubChem CID 14111226) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one
PubChem CID14111226
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one
SMILESC=C(OCC)C1CC(=O)CCC1C(C)C
InChIInChI=1S/C13H22O2/c1-5-15-10(4)13-8-11(14)6-7-12(13)9(2)3/h9,12-13H,4-8H2,1-3H3
InChIKeyWPSWKURGQCEUCN-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one (CID 14111226) is 3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one is C=C(OCC)C1CC(=O)CCC1C(C)C.
What is the InChIKey of 3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one?
The InChIKey is WPSWKURGQCEUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-10(4)13-8-11(14)6-7-12(13)9(2)3/h9,12-13H,4-8H2,1-3H3.
What are the key properties of 3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one?
3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethenyl)-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 14111226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).