[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate

C14H23NO3 — CID 155426557

IUPAC[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate
SMILESCNC(=O)OC1/C=C\CCC(C(=O)C(C)C)CC1
InChIInChI=1S/C14H23NO3/c1-10(2)13(16)11-6-4-5-7-12(9-8-11)18-14(17)15-3/h5,7,10-12H,4,6,8-9H2,1-3H3,(H,15,17)/b7-5-
InChIKeyKINDACJPGHHGMO-ALCCZGGFSA-N
MW253.34 g/mol
LogP2.68
Rot. Bonds3

About [(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate

[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate (PubChem CID 155426557) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is [(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate
PubChem CID155426557
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate
SMILESCNC(=O)OC1/C=C\CCC(C(=O)C(C)C)CC1
InChIInChI=1S/C14H23NO3/c1-10(2)13(16)11-6-4-5-7-12(9-8-11)18-14(17)15-3/h5,7,10-12H,4,6,8-9H2,1-3H3,(H,15,17)/b7-5-
InChIKeyKINDACJPGHHGMO-ALCCZGGFSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate?
The IUPAC name of [(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate (CID 155426557) is [(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate.
What is the SMILES notation for [(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate?
The canonical SMILES for [(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate is CNC(=O)OC1/C=C\CCC(C(=O)C(C)C)CC1.
What is the InChIKey of [(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate?
The InChIKey is KINDACJPGHHGMO-ALCCZGGFSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)13(16)11-6-4-5-7-12(9-8-11)18-14(17)15-3/h5,7,10-12H,4,6,8-9H2,1-3H3,(H,15,17)/b7-5-.
What are the key properties of [(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate?
[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate has a molecular weight of 253.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate is sourced from PubChem (CID 155426557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).