methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate

C10H17NO3 — CID 90814412

IUPACmethyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate
SMILESCCCC(=NC(=O)OC)C(=O)C(C)C
InChIInChI=1S/C10H17NO3/c1-5-6-8(9(12)7(2)3)11-10(13)14-4/h7H,5-6H2,1-4H3
InChIKeyCIFLELWBYOVGPE-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.22
Rot. Bonds4

About methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate

methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate (PubChem CID 90814412) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate.

Molecular Properties

Compound Namemethyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate
PubChem CID90814412
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate
SMILESCCCC(=NC(=O)OC)C(=O)C(C)C
InChIInChI=1S/C10H17NO3/c1-5-6-8(9(12)7(2)3)11-10(13)14-4/h7H,5-6H2,1-4H3
InChIKeyCIFLELWBYOVGPE-UHFFFAOYSA-N
XLogP2.22
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.22
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-(2-methyl-3-oxoheptan-4-ylidene)carbamate?
The IUPAC name of methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate (CID 90814412) is methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate.
What is the SMILES notation for methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate?
The canonical SMILES for methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate is CCCC(=NC(=O)OC)C(=O)C(C)C.
What is the InChIKey of methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate?
The InChIKey is CIFLELWBYOVGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-6-8(9(12)7(2)3)11-10(13)14-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate?
methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate has a molecular weight of 199.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-methyl-3-oxoheptan-4-ylidene)carbamate is sourced from PubChem (CID 90814412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).