dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate

C27H46O6 — CID 89216032

IUPACdibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate
SMILESCCC(C)OC(=O)C1CCC(CCC2OC2(C)CCC2OC2(C)C)CC1C(=O)OC(C)CC
InChIInChI=1S/C27H46O6/c1-8-17(3)30-24(28)20-12-10-19(16-21(20)25(29)31-18(4)9-2)11-13-23-27(7,33-23)15-14-22-26(5,6)32-22/h17-23H,8-16H2,1-7H3
InChIKeyCRJLVOWGMOPGNV-UHFFFAOYSA-N
MW466.66 g/mol
LogP5.60
Rot. Bonds12

About dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate

dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate (PubChem CID 89216032) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate
PubChem CID89216032
Molecular FormulaC27H46O6
Molecular Weight466.66 g/mol
Exact Mass466.33
IUPAC Namedibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate
SMILESCCC(C)OC(=O)C1CCC(CCC2OC2(C)CCC2OC2(C)C)CC1C(=O)OC(C)CC
InChIInChI=1S/C27H46O6/c1-8-17(3)30-24(28)20-12-10-19(16-21(20)25(29)31-18(4)9-2)11-13-23-27(7,33-23)15-14-22-26(5,6)32-22/h17-23H,8-16H2,1-7H3
InChIKeyCRJLVOWGMOPGNV-UHFFFAOYSA-N
XLogP5.60
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 55.60
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 dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate?
The IUPAC name of dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate (CID 89216032) is dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate?
The canonical SMILES for dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate is CCC(C)OC(=O)C1CCC(CCC2OC2(C)CCC2OC2(C)C)CC1C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate?
The InChIKey is CRJLVOWGMOPGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O6/c1-8-17(3)30-24(28)20-12-10-19(16-21(20)25(29)31-18(4)9-2)11-13-23-27(7,33-23)15-14-22-26(5,6)32-22/h17-23H,8-16H2,1-7H3.
What are the key properties of dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate?
dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate has a molecular weight of 466.66 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 89216032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).