methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate

C12H21NO3 — CID 90930968

IUPACmethyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate
SMILESCCCC(C)C(=NC(=O)OC)C(=O)C(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-9(4)10(11(14)8(2)3)13-12(15)16-5/h8-9H,6-7H2,1-5H3
InChIKeyPLRJPTWSYKUAJB-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.86
Rot. Bonds5

About methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate

methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate (PubChem CID 90930968) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate.

Molecular Properties

Compound Namemethyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate
PubChem CID90930968
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate
SMILESCCCC(C)C(=NC(=O)OC)C(=O)C(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-9(4)10(11(14)8(2)3)13-12(15)16-5/h8-9H,6-7H2,1-5H3
InChIKeyPLRJPTWSYKUAJB-UHFFFAOYSA-N
XLogP2.86
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.86
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'}

Analyze methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)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 methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate?
The IUPAC name of methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate (CID 90930968) is methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate.
What is the SMILES notation for methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate?
The canonical SMILES for methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate is CCCC(C)C(=NC(=O)OC)C(=O)C(C)C.
What is the InChIKey of methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate?
The InChIKey is PLRJPTWSYKUAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7-9(4)10(11(14)8(2)3)13-12(15)16-5/h8-9H,6-7H2,1-5H3.
What are the key properties of methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate?
methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate is sourced from PubChem (CID 90930968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).