3,4,7-trimethoxy-1,5,5-trimethylcycloheptene

C13H24O3 — CID 22922334

IUPAC3,4,7-trimethoxy-1,5,5-trimethylcycloheptene
SMILESCOC1CC(C)(C)C(OC)C(OC)C=C1C
InChIInChI=1S/C13H24O3/c1-9-7-10(14-4)12(16-6)13(2,3)8-11(9)15-5/h7,10-12H,8H2,1-6H3
InChIKeyMFNVRKCYJNPDAU-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.41
Rot. Bonds3

About 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene

3,4,7-trimethoxy-1,5,5-trimethylcycloheptene (PubChem CID 22922334) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene.

Molecular Properties

Compound Name3,4,7-trimethoxy-1,5,5-trimethylcycloheptene
PubChem CID22922334
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3,4,7-trimethoxy-1,5,5-trimethylcycloheptene
SMILESCOC1CC(C)(C)C(OC)C(OC)C=C1C
InChIInChI=1S/C13H24O3/c1-9-7-10(14-4)12(16-6)13(2,3)8-11(9)15-5/h7,10-12H,8H2,1-6H3
InChIKeyMFNVRKCYJNPDAU-UHFFFAOYSA-N
XLogP2.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene 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 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene?
The IUPAC name of 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene (CID 22922334) is 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene.
What is the SMILES notation for 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene?
The canonical SMILES for 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene is COC1CC(C)(C)C(OC)C(OC)C=C1C.
What is the InChIKey of 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene?
The InChIKey is MFNVRKCYJNPDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-9-7-10(14-4)12(16-6)13(2,3)8-11(9)15-5/h7,10-12H,8H2,1-6H3.
What are the key properties of 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene?
3,4,7-trimethoxy-1,5,5-trimethylcycloheptene has a molecular weight of 228.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethoxy-1,5,5-trimethylcycloheptene is sourced from PubChem (CID 22922334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).