4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one

C10H14O4 — CID 14378194

IUPAC4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(=O)C2CC2C1(OC)OC
InChIInChI=1S/C10H14O4/c1-12-9-5-8(11)6-4-7(6)10(9,13-2)14-3/h5-7H,4H2,1-3H3
InChIKeyCINGYRZUFHOCQM-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.72
Rot. Bonds3

About 4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one

4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one (PubChem CID 14378194) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one
PubChem CID14378194
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(=O)C2CC2C1(OC)OC
InChIInChI=1S/C10H14O4/c1-12-9-5-8(11)6-4-7(6)10(9,13-2)14-3/h5-7H,4H2,1-3H3
InChIKeyCINGYRZUFHOCQM-UHFFFAOYSA-N
XLogP0.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,4-Trimethoxy-5-methylcyclohex-2-en-1-one
CID 118674614
(5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one
CID 132820606

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one (CID 14378194) is 4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one is COC1=CC(=O)C2CC2C1(OC)OC.
What is the InChIKey of 4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is CINGYRZUFHOCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-12-9-5-8(11)6-4-7(6)10(9,13-2)14-3/h5-7H,4H2,1-3H3.
What are the key properties of 4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one?
4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 198.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethoxybicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 14378194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).