ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate

C13H29NO2 — CID 142012021

IUPACethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate
SMILESCC.CC(C)OC(=O)NCCCC(C)(C)C
InChIInChI=1S/C11H23NO2.C2H6/c1-9(2)14-10(13)12-8-6-7-11(3,4)5;1-2/h9H,6-8H2,1-5H3,(H,12,13);1-2H3
InChIKeyZOGGBPCBDOYYBB-UHFFFAOYSA-N
MW231.38 g/mol
LogP3.97
Rot. Bonds4

About ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate

ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate (PubChem CID 142012021) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate.

Molecular Properties

Compound Nameethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate
PubChem CID142012021
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Nameethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate
SMILESCC.CC(C)OC(=O)NCCCC(C)(C)C
InChIInChI=1S/C11H23NO2.C2H6/c1-9(2)14-10(13)12-8-6-7-11(3,4)5;1-2/h9H,6-8H2,1-5H3,(H,12,13);1-2H3
InChIKeyZOGGBPCBDOYYBB-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;propan-2-yl N-(4,4-dimethylpentyl)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 ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate?
The IUPAC name of ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate (CID 142012021) is ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate.
What is the SMILES notation for ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate?
The canonical SMILES for ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate is CC.CC(C)OC(=O)NCCCC(C)(C)C.
What is the InChIKey of ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate?
The InChIKey is ZOGGBPCBDOYYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2.C2H6/c1-9(2)14-10(13)12-8-6-7-11(3,4)5;1-2/h9H,6-8H2,1-5H3,(H,12,13);1-2H3.
What are the key properties of ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate?
ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate has a molecular weight of 231.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl N-(4,4-dimethylpentyl)carbamate is sourced from PubChem (CID 142012021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).