ethyl N-(4,4,5,5-tetramethylhexyl)carbamate

C13H27NO2 — CID 59093404

IUPACethyl N-(4,4,5,5-tetramethylhexyl)carbamate
SMILESCCOC(=O)NCCCC(C)(C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-7-16-11(15)14-10-8-9-13(5,6)12(2,3)4/h7-10H2,1-6H3,(H,14,15)
InChIKeyZSIRTRORHCGMDH-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.59
Rot. Bonds5

About ethyl N-(4,4,5,5-tetramethylhexyl)carbamate

ethyl N-(4,4,5,5-tetramethylhexyl)carbamate (PubChem CID 59093404) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethyl N-(4,4,5,5-tetramethylhexyl)carbamate.

Molecular Properties

Compound Nameethyl N-(4,4,5,5-tetramethylhexyl)carbamate
PubChem CID59093404
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethyl N-(4,4,5,5-tetramethylhexyl)carbamate
SMILESCCOC(=O)NCCCC(C)(C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-7-16-11(15)14-10-8-9-13(5,6)12(2,3)4/h7-10H2,1-6H3,(H,14,15)
InChIKeyZSIRTRORHCGMDH-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4,4,5,5-tetramethylhexyl)carbamate?
The IUPAC name of ethyl N-(4,4,5,5-tetramethylhexyl)carbamate (CID 59093404) is ethyl N-(4,4,5,5-tetramethylhexyl)carbamate.
What is the SMILES notation for ethyl N-(4,4,5,5-tetramethylhexyl)carbamate?
The canonical SMILES for ethyl N-(4,4,5,5-tetramethylhexyl)carbamate is CCOC(=O)NCCCC(C)(C)C(C)(C)C.
What is the InChIKey of ethyl N-(4,4,5,5-tetramethylhexyl)carbamate?
The InChIKey is ZSIRTRORHCGMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-7-16-11(15)14-10-8-9-13(5,6)12(2,3)4/h7-10H2,1-6H3,(H,14,15).
What are the key properties of ethyl N-(4,4,5,5-tetramethylhexyl)carbamate?
ethyl N-(4,4,5,5-tetramethylhexyl)carbamate has a molecular weight of 229.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4,4,5,5-tetramethylhexyl)carbamate is sourced from PubChem (CID 59093404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).