3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one

C14H22O2 — CID 34178725

IUPAC3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESC=C(OCCCC)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C14H22O2/c1-5-6-7-16-11(2)12-8-13(15)10-14(3,4)9-12/h8H,2,5-7,9-10H2,1,3-4H3
InChIKeyCNXDJUTVDJLOAP-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds5

About 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one

3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 34178725) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID34178725
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESC=C(OCCCC)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C14H22O2/c1-5-6-7-16-11(2)12-8-13(15)10-14(3,4)9-12/h8H,2,5-7,9-10H2,1,3-4H3
InChIKeyCNXDJUTVDJLOAP-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one (CID 34178725) is 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one is C=C(OCCCC)C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CNXDJUTVDJLOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-7-16-11(2)12-8-13(15)10-14(3,4)9-12/h8H,2,5-7,9-10H2,1,3-4H3.
What are the key properties of 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one?
3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 34178725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).