3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane

C23H44O2 — CID 59944626

IUPAC3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCC(C)(C)CC(C)(CCC1CCC2OC2C1)CC(C)(CC)OC
InChIInChI=1S/C23H44O2/c1-8-13-21(3,4)16-22(5,17-23(6,9-2)24-7)14-12-18-10-11-19-20(15-18)25-19/h18-20H,8-17H2,1-7H3
InChIKeyOUGXMMCNCYURIT-UHFFFAOYSA-N
MW352.60 g/mol
LogP6.76
Rot. Bonds11

About 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane

3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 59944626) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID59944626
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCC(C)(C)CC(C)(CCC1CCC2OC2C1)CC(C)(CC)OC
InChIInChI=1S/C23H44O2/c1-8-13-21(3,4)16-22(5,17-23(6,9-2)24-7)14-12-18-10-11-19-20(15-18)25-19/h18-20H,8-17H2,1-7H3
InChIKeyOUGXMMCNCYURIT-UHFFFAOYSA-N
XLogP6.76
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane with MolForge

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

Launch Full Analysis

Related Compounds

[8-methoxy-4,6,8-trimethyl-6-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-9-trimethylsilylnonan-4-yl]oxy-trimethylsilane
CID 59938343
3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane
CID 146705904
3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane
CID 150483241
3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane
CID 150939977
methoxy-(3-methylpentan-3-yl)-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-propan-2-ylsilane
CID 91560243
triethoxy(propyl)silane;trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 175326463
3-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl-tripropoxysilane
CID 21267597
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,3,3-trimethylhexanoate
CID 118214259
[2-methyl-6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yl]oxysilane
CID 173466299
triethoxy-[2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]silane
CID 99738442
3-(3-methylpentyl)-7-oxabicyclo[4.1.0]heptane
CID 129014317
dimethoxy-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-2-yl]silane
CID 173466306

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane (CID 59944626) is 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane is CCCC(C)(C)CC(C)(CCC1CCC2OC2C1)CC(C)(CC)OC.
What is the InChIKey of 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is OUGXMMCNCYURIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-8-13-21(3,4)16-22(5,17-23(6,9-2)24-7)14-12-18-10-11-19-20(15-18)25-19/h18-20H,8-17H2,1-7H3.
What are the key properties of 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane?
3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 352.60 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59944626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).