methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate

C9H15NO3 — CID 90819427

IUPACmethyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate
SMILESCCC(=NC(=O)OC)C(=O)C(C)C
InChIInChI=1S/C9H15NO3/c1-5-7(8(11)6(2)3)10-9(12)13-4/h6H,5H2,1-4H3
InChIKeyKWKRXESSYROQJZ-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.83
Rot. Bonds3

About methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate

methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate (PubChem CID 90819427) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate.

Molecular Properties

Compound Namemethyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate
PubChem CID90819427
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate
SMILESCCC(=NC(=O)OC)C(=O)C(C)C
InChIInChI=1S/C9H15NO3/c1-5-7(8(11)6(2)3)10-9(12)13-4/h6H,5H2,1-4H3
InChIKeyKWKRXESSYROQJZ-UHFFFAOYSA-N
XLogP1.83
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.83
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 methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate?
The IUPAC name of methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate (CID 90819427) is methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate.
What is the SMILES notation for methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate?
The canonical SMILES for methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate is CCC(=NC(=O)OC)C(=O)C(C)C.
What is the InChIKey of methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate?
The InChIKey is KWKRXESSYROQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-7(8(11)6(2)3)10-9(12)13-4/h6H,5H2,1-4H3.
What are the key properties of methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate?
methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate has a molecular weight of 185.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-methyl-4-oxohexan-3-ylidene)carbamate is sourced from PubChem (CID 90819427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).