ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate

C12H23NO2 — CID 13482927

IUPACethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate
SMILESCCOC(=O)N=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-8-15-10(14)13-9(11(2,3)4)12(5,6)7/h8H2,1-7H3
InChIKeyTWYLJIBARSTRFL-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.68
Rot. Bonds1

About ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate

ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate (PubChem CID 13482927) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate.

Molecular Properties

Compound Nameethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate
PubChem CID13482927
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate
SMILESCCOC(=O)N=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-8-15-10(14)13-9(11(2,3)4)12(5,6)7/h8H2,1-7H3
InChIKeyTWYLJIBARSTRFL-UHFFFAOYSA-N
XLogP3.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate?
The IUPAC name of ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate (CID 13482927) is ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate.
What is the SMILES notation for ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate?
The canonical SMILES for ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate is CCOC(=O)N=C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate?
The InChIKey is TWYLJIBARSTRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8-15-10(14)13-9(11(2,3)4)12(5,6)7/h8H2,1-7H3.
What are the key properties of ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate?
ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate has a molecular weight of 213.32 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate is sourced from PubChem (CID 13482927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).