[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate

C17H23NO3 — CID 14889933

IUPAC[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate
SMILESC/C(=C\COC(=O)Nc1ccccc1)CCC1OC1(C)C
InChIInChI=1S/C17H23NO3/c1-13(9-10-15-17(2,3)21-15)11-12-20-16(19)18-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12H2,1-3H3,(H,18,19)/b13-11+
InChIKeyIPUKYHBOJDYHOX-ACCUITESSA-N
MW289.37 g/mol
LogP4.14
Rot. Bonds6

About [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate

[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate (PubChem CID 14889933) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate
PubChem CID14889933
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate
SMILESC/C(=C\COC(=O)Nc1ccccc1)CCC1OC1(C)C
InChIInChI=1S/C17H23NO3/c1-13(9-10-15-17(2,3)21-15)11-12-20-16(19)18-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12H2,1-3H3,(H,18,19)/b13-11+
InChIKeyIPUKYHBOJDYHOX-ACCUITESSA-N
XLogP4.14
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate?
The IUPAC name of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate (CID 14889933) is [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate.
What is the SMILES notation for [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate?
The canonical SMILES for [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate is C/C(=C\COC(=O)Nc1ccccc1)CCC1OC1(C)C.
What is the InChIKey of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate?
The InChIKey is IPUKYHBOJDYHOX-ACCUITESSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(9-10-15-17(2,3)21-15)11-12-20-16(19)18-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12H2,1-3H3,(H,18,19)/b13-11+.
What are the key properties of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate?
[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate has a molecular weight of 289.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] N-phenylcarbamate is sourced from PubChem (CID 14889933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).