1-ethoxy-3,3,5-trimethylcycloheptene

C12H22O — CID 57044892

IUPAC1-ethoxy-3,3,5-trimethylcycloheptene
SMILESCCOC1=CC(C)(C)CC(C)CC1
InChIInChI=1S/C12H22O/c1-5-13-11-7-6-10(2)8-12(3,4)9-11/h9-10H,5-8H2,1-4H3
InChIKeyAQGXLJDKQBJOPA-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.75
Rot. Bonds2

About 1-ethoxy-3,3,5-trimethylcycloheptene

1-ethoxy-3,3,5-trimethylcycloheptene (PubChem CID 57044892) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-ethoxy-3,3,5-trimethylcycloheptene.

Molecular Properties

Compound Name1-ethoxy-3,3,5-trimethylcycloheptene
PubChem CID57044892
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-ethoxy-3,3,5-trimethylcycloheptene
SMILESCCOC1=CC(C)(C)CC(C)CC1
InChIInChI=1S/C12H22O/c1-5-13-11-7-6-10(2)8-12(3,4)9-11/h9-10H,5-8H2,1-4H3
InChIKeyAQGXLJDKQBJOPA-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-ethoxy-3,3,5-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 1-ethoxy-3,3,5-trimethylcycloheptene?
The IUPAC name of 1-ethoxy-3,3,5-trimethylcycloheptene (CID 57044892) is 1-ethoxy-3,3,5-trimethylcycloheptene.
What is the SMILES notation for 1-ethoxy-3,3,5-trimethylcycloheptene?
The canonical SMILES for 1-ethoxy-3,3,5-trimethylcycloheptene is CCOC1=CC(C)(C)CC(C)CC1.
What is the InChIKey of 1-ethoxy-3,3,5-trimethylcycloheptene?
The InChIKey is AQGXLJDKQBJOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-5-13-11-7-6-10(2)8-12(3,4)9-11/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-ethoxy-3,3,5-trimethylcycloheptene?
1-ethoxy-3,3,5-trimethylcycloheptene has a molecular weight of 182.31 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3,3,5-trimethylcycloheptene is sourced from PubChem (CID 57044892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).