4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane

C38H68O4 — CID 143374633

IUPAC4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane
SMILESCC1(C)OC1CCCC1CCC2(C)OC2C1.CCCCC(CC)COC(C)(CCC1OC1(C)C)C1CCC2(C)CC2C1
InChIInChI=1S/C24H44O2.C14H24O2/c1-7-9-10-18(8-2)17-25-24(6,14-12-21-22(3,4)26-21)19-11-13-23(5)16-20(23)15-19;1-13(2)11(15-13)6-4-5-10-7-8-14(3)12(9-10)16-14/h18-21H,7-17H2,1-6H3;10-12H,4-9H2,1-3H3
InChIKeyAUAYNBPRBYVNCO-UHFFFAOYSA-N
MW588.96 g/mol
LogP10.05
Rot. Bonds15

About 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane

4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane (PubChem CID 143374633) has the molecular formula C38H68O4 and a molecular weight of 588.96 g/mol. Its IUPAC name is 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane
PubChem CID143374633
Molecular FormulaC38H68O4
Molecular Weight588.96 g/mol
Exact Mass588.51
IUPAC Name4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane
SMILESCC1(C)OC1CCCC1CCC2(C)OC2C1.CCCCC(CC)COC(C)(CCC1OC1(C)C)C1CCC2(C)CC2C1
InChIInChI=1S/C24H44O2.C14H24O2/c1-7-9-10-18(8-2)17-25-24(6,14-12-21-22(3,4)26-21)19-11-13-23(5)16-20(23)15-19;1-13(2)11(15-13)6-4-5-10-7-8-14(3)12(9-10)16-14/h18-21H,7-17H2,1-6H3;10-12H,4-9H2,1-3H3
InChIKeyAUAYNBPRBYVNCO-UHFFFAOYSA-N
XLogP10.05
TPSA46.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane 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

4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 143264216
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
[2-methyl-5-(6-methyl-3-bicyclo[4.1.0]heptanyl)-2-[(6-methyl-3-bicyclo[4.1.0]heptanyl)methoxymethyl]pentyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374677
1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 143295930
[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate
CID 143374696
4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane
CID 114773371
5-heptyl-1-methylbicyclo[5.1.0]octane
CID 143295924
(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 165344211
4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane
CID 66034185
4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane
CID 143374513
N,N-diethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanamide
CID 59720788
[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143507692

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane?
The IUPAC name of 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane (CID 143374633) is 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane.
What is the SMILES notation for 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane?
The canonical SMILES for 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane is CC1(C)OC1CCCC1CCC2(C)OC2C1.CCCCC(CC)COC(C)(CCC1OC1(C)C)C1CCC2(C)CC2C1.
What is the InChIKey of 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane?
The InChIKey is AUAYNBPRBYVNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2.C14H24O2/c1-7-9-10-18(8-2)17-25-24(6,14-12-21-22(3,4)26-21)19-11-13-23(5)16-20(23)15-19;1-13(2)11(15-13)6-4-5-10-7-8-14(3)12(9-10)16-14/h18-21H,7-17H2,1-6H3;10-12H,4-9H2,1-3H3.
What are the key properties of 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane?
4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane has a molecular weight of 588.96 g/mol, XLogP of 10.05, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane is sourced from PubChem (CID 143374633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).