ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate

C16H28O3 — CID 22101581

IUPACethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC2CO2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28O3/c1-5-18-14(17)16(10-13-11-19-13)8-6-12(7-9-16)15(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeySGTWKBLEOSZICW-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.56
Rot. Bonds4

About ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate

ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate (PubChem CID 22101581) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
PubChem CID22101581
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC2CO2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28O3/c1-5-18-14(17)16(10-13-11-19-13)8-6-12(7-9-16)15(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeySGTWKBLEOSZICW-UHFFFAOYSA-N
XLogP3.56
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate (CID 22101581) is ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(CC2CO2)CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
The InChIKey is SGTWKBLEOSZICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-18-14(17)16(10-13-11-19-13)8-6-12(7-9-16)15(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 22101581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).