tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate

C18H33NO3 — CID 134870923

IUPACtert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate
SMILESCCCCN(C(=O)/C=C/CCC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO3/c1-8-9-14-19(16(21)22-18(5,6)7)15(20)12-10-11-13-17(2,3)4/h10,12H,8-9,11,13-14H2,1-7H3/b12-10+
InChIKeyZNRUCHYNQQSFLE-ZRDIBKRKSA-N
MW311.47 g/mol
LogP4.93
Rot. Bonds6

About tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate

tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate (PubChem CID 134870923) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate
PubChem CID134870923
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate
SMILESCCCCN(C(=O)/C=C/CCC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO3/c1-8-9-14-19(16(21)22-18(5,6)7)15(20)12-10-11-13-17(2,3)4/h10,12H,8-9,11,13-14H2,1-7H3/b12-10+
InChIKeyZNRUCHYNQQSFLE-ZRDIBKRKSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate (CID 134870923) is tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate is CCCCN(C(=O)/C=C/CCC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate?
The InChIKey is ZNRUCHYNQQSFLE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H33NO3/c1-8-9-14-19(16(21)22-18(5,6)7)15(20)12-10-11-13-17(2,3)4/h10,12H,8-9,11,13-14H2,1-7H3/b12-10+.
What are the key properties of tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate?
tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate has a molecular weight of 311.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate is sourced from PubChem (CID 134870923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).