4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one

C25H42O6 — CID 89216296

IUPAC4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one
SMILESCC(=O)CCOC1CCC(CCC2OC2(C)CCC2OC2(C)C)CC1OCCC(C)=O
InChIInChI=1S/C25H42O6/c1-17(26)11-14-28-20-8-6-19(16-21(20)29-15-12-18(2)27)7-9-23-25(5,31-23)13-10-22-24(3,4)30-22/h19-23H,6-16H2,1-5H3
InChIKeyGDFCIKNZRLWFKV-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.41
Rot. Bonds14

About 4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one

4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one (PubChem CID 89216296) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is 4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one
PubChem CID89216296
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one
SMILESCC(=O)CCOC1CCC(CCC2OC2(C)CCC2OC2(C)C)CC1OCCC(C)=O
InChIInChI=1S/C25H42O6/c1-17(26)11-14-28-20-8-6-19(16-21(20)29-15-12-18(2)27)7-9-23-25(5,31-23)13-10-22-24(3,4)30-22/h19-23H,6-16H2,1-5H3
InChIKeyGDFCIKNZRLWFKV-UHFFFAOYSA-N
XLogP4.41
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one?
The IUPAC name of 4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one (CID 89216296) is 4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one.
What is the SMILES notation for 4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one?
The canonical SMILES for 4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one is CC(=O)CCOC1CCC(CCC2OC2(C)CCC2OC2(C)C)CC1OCCC(C)=O.
What is the InChIKey of 4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one?
The InChIKey is GDFCIKNZRLWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O6/c1-17(26)11-14-28-20-8-6-19(16-21(20)29-15-12-18(2)27)7-9-23-25(5,31-23)13-10-22-24(3,4)30-22/h19-23H,6-16H2,1-5H3.
What are the key properties of 4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one?
4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one has a molecular weight of 438.61 g/mol, XLogP of 4.41, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one is sourced from PubChem (CID 89216296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).