methyl N-(4,4,5-trimethylhexyl)carbamate

C11H23NO2 — CID 20706651

IUPACmethyl N-(4,4,5-trimethylhexyl)carbamate
SMILESCOC(=O)NCCCC(C)(C)C(C)C
InChIInChI=1S/C11H23NO2/c1-9(2)11(3,4)7-6-8-12-10(13)14-5/h9H,6-8H2,1-5H3,(H,12,13)
InChIKeyBGAFKXJIJZBXPH-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.80
Rot. Bonds5

About methyl N-(4,4,5-trimethylhexyl)carbamate

methyl N-(4,4,5-trimethylhexyl)carbamate (PubChem CID 20706651) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is methyl N-(4,4,5-trimethylhexyl)carbamate.

Molecular Properties

Compound Namemethyl N-(4,4,5-trimethylhexyl)carbamate
PubChem CID20706651
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Namemethyl N-(4,4,5-trimethylhexyl)carbamate
SMILESCOC(=O)NCCCC(C)(C)C(C)C
InChIInChI=1S/C11H23NO2/c1-9(2)11(3,4)7-6-8-12-10(13)14-5/h9H,6-8H2,1-5H3,(H,12,13)
InChIKeyBGAFKXJIJZBXPH-UHFFFAOYSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of methyl N-(4,4,5-trimethylhexyl)carbamate?
The IUPAC name of methyl N-(4,4,5-trimethylhexyl)carbamate (CID 20706651) is methyl N-(4,4,5-trimethylhexyl)carbamate.
What is the SMILES notation for methyl N-(4,4,5-trimethylhexyl)carbamate?
The canonical SMILES for methyl N-(4,4,5-trimethylhexyl)carbamate is COC(=O)NCCCC(C)(C)C(C)C.
What is the InChIKey of methyl N-(4,4,5-trimethylhexyl)carbamate?
The InChIKey is BGAFKXJIJZBXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-9(2)11(3,4)7-6-8-12-10(13)14-5/h9H,6-8H2,1-5H3,(H,12,13).
What are the key properties of methyl N-(4,4,5-trimethylhexyl)carbamate?
methyl N-(4,4,5-trimethylhexyl)carbamate has a molecular weight of 201.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4,4,5-trimethylhexyl)carbamate is sourced from PubChem (CID 20706651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).