methyl N-(2-methylhexylidene)carbamate

C9H17NO2 — CID 56613311

IUPACmethyl N-(2-methylhexylidene)carbamate
SMILESCCCCC(C)C=NC(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-5-6-8(2)7-10-9(11)12-3/h7-8H,4-6H2,1-3H3
InChIKeyRXWRPHPYPKKZIM-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.65
Rot. Bonds4

About methyl N-(2-methylhexylidene)carbamate

methyl N-(2-methylhexylidene)carbamate (PubChem CID 56613311) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl N-(2-methylhexylidene)carbamate.

Molecular Properties

Compound Namemethyl N-(2-methylhexylidene)carbamate
PubChem CID56613311
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl N-(2-methylhexylidene)carbamate
SMILESCCCCC(C)C=NC(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-5-6-8(2)7-10-9(11)12-3/h7-8H,4-6H2,1-3H3
InChIKeyRXWRPHPYPKKZIM-UHFFFAOYSA-N
XLogP2.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl N-(2-methylhexylidene)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl N-(2-methylpentylidene)carbamate
CID 56623678
tert-butyl N-(5-methylhexylidene)carbamate
CID 57324162
N-(2-methylhexylidene)formamide
CID 139566900
methyl N-[2-(iodomethyl)hexylidene]carbamate
CID 163554904

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-methylhexylidene)carbamate?
The IUPAC name of methyl N-(2-methylhexylidene)carbamate (CID 56613311) is methyl N-(2-methylhexylidene)carbamate.
What is the SMILES notation for methyl N-(2-methylhexylidene)carbamate?
The canonical SMILES for methyl N-(2-methylhexylidene)carbamate is CCCCC(C)C=NC(=O)OC.
What is the InChIKey of methyl N-(2-methylhexylidene)carbamate?
The InChIKey is RXWRPHPYPKKZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-8(2)7-10-9(11)12-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl N-(2-methylhexylidene)carbamate?
methyl N-(2-methylhexylidene)carbamate has a molecular weight of 171.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-methylhexylidene)carbamate is sourced from PubChem (CID 56613311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).