5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one

C10H14O3 — CID 14400674

IUPAC5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one
SMILESC=CC1CC(=O)C=CC1(OC)OC
InChIInChI=1S/C10H14O3/c1-4-8-7-9(11)5-6-10(8,12-2)13-3/h4-6,8H,1,7H2,2-3H3
InChIKeyBKSXFVNLKYWOCP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.31
Rot. Bonds3

About 5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one

5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one (PubChem CID 14400674) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one
PubChem CID14400674
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one
SMILESC=CC1CC(=O)C=CC1(OC)OC
InChIInChI=1S/C10H14O3/c1-4-8-7-9(11)5-6-10(8,12-2)13-3/h4-6,8H,1,7H2,2-3H3
InChIKeyBKSXFVNLKYWOCP-UHFFFAOYSA-N
XLogP1.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one?
The IUPAC name of 5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one (CID 14400674) is 5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one.
What is the SMILES notation for 5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one?
The canonical SMILES for 5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one is C=CC1CC(=O)C=CC1(OC)OC.
What is the InChIKey of 5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one?
The InChIKey is BKSXFVNLKYWOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-8-7-9(11)5-6-10(8,12-2)13-3/h4-6,8H,1,7H2,2-3H3.
What are the key properties of 5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one?
5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one has a molecular weight of 182.22 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one is sourced from PubChem (CID 14400674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).