[(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate

C19H33NO3 — CID 155458431

IUPAC[(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1/C=C\CC(C)(C(=O)C(C)(C)C)CCC1
InChIInChI=1S/C19H33NO3/c1-17(2,3)15(21)19(7)12-8-10-14(11-9-13-19)23-16(22)20-18(4,5)6/h8,10,14H,9,11-13H2,1-7H3,(H,20,22)/b10-8-
InChIKeyGHLSKFXURYRPIH-NTMALXAHSA-N
MW323.48 g/mol
LogP4.63
Rot. Bonds2

About [(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate

[(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate (PubChem CID 155458431) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is [(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate
PubChem CID155458431
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name[(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1/C=C\CC(C)(C(=O)C(C)(C)C)CCC1
InChIInChI=1S/C19H33NO3/c1-17(2,3)15(21)19(7)12-8-10-14(11-9-13-19)23-16(22)20-18(4,5)6/h8,10,14H,9,11-13H2,1-7H3,(H,20,22)/b10-8-
InChIKeyGHLSKFXURYRPIH-NTMALXAHSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.63
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)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate?
The IUPAC name of [(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate (CID 155458431) is [(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1/C=C\CC(C)(C(=O)C(C)(C)C)CCC1.
What is the InChIKey of [(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate?
The InChIKey is GHLSKFXURYRPIH-NTMALXAHSA-N. The full InChI is InChI=1S/C19H33NO3/c1-17(2,3)15(21)19(7)12-8-10-14(11-9-13-19)23-16(22)20-18(4,5)6/h8,10,14H,9,11-13H2,1-7H3,(H,20,22)/b10-8-.
What are the key properties of [(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate?
[(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate has a molecular weight of 323.48 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate is sourced from PubChem (CID 155458431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).