tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate

C12H21NO3 — CID 123289776

IUPACtert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate
SMILESCCC(=O)C(=NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H21NO3/c1-7-9(14)10(8(2)3)13-11(15)16-12(4,5)6/h8H,7H2,1-6H3
InChIKeyZZBMYHNKFFPKSK-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate

tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate (PubChem CID 123289776) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate
PubChem CID123289776
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate
SMILESCCC(=O)C(=NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H21NO3/c1-7-9(14)10(8(2)3)13-11(15)16-12(4,5)6/h8H,7H2,1-6H3
InChIKeyZZBMYHNKFFPKSK-UHFFFAOYSA-N
XLogP3.00
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate (CID 123289776) is tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate is CCC(=O)C(=NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate?
The InChIKey is ZZBMYHNKFFPKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7-9(14)10(8(2)3)13-11(15)16-12(4,5)6/h8H,7H2,1-6H3.
What are the key properties of tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate?
tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate has a molecular weight of 227.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-4-oxohexan-3-ylidene)carbamate is sourced from PubChem (CID 123289776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).