1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one

C14H22O2 — CID 116750085

IUPAC1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one
SMILESC#CCC(=O)C1(OCC)CCC(C)(C)CC1
InChIInChI=1S/C14H22O2/c1-5-7-12(15)14(16-6-2)10-8-13(3,4)9-11-14/h1H,6-11H2,2-4H3
InChIKeyDAZXWZHISVCFDI-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.95
Rot. Bonds4

About 1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one

1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one (PubChem CID 116750085) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one
PubChem CID116750085
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one
SMILESC#CCC(=O)C1(OCC)CCC(C)(C)CC1
InChIInChI=1S/C14H22O2/c1-5-7-12(15)14(16-6-2)10-8-13(3,4)9-11-14/h1H,6-11H2,2-4H3
InChIKeyDAZXWZHISVCFDI-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one?
The IUPAC name of 1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one (CID 116750085) is 1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one.
What is the SMILES notation for 1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one?
The canonical SMILES for 1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one is C#CCC(=O)C1(OCC)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one?
The InChIKey is DAZXWZHISVCFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-12(15)14(16-6-2)10-8-13(3,4)9-11-14/h1H,6-11H2,2-4H3.
What are the key properties of 1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one?
1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one is sourced from PubChem (CID 116750085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).