octyl N-(2-methylpropylidene)carbamate

C13H25NO2 — CID 56633136

IUPACoctyl N-(2-methylpropylidene)carbamate
SMILESCCCCCCCCOC(=O)N=CC(C)C
InChIInChI=1S/C13H25NO2/c1-4-5-6-7-8-9-10-16-13(15)14-11-12(2)3/h11-12H,4-10H2,1-3H3
InChIKeyYMXLQRALPUVIFE-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.21
Rot. Bonds8

About octyl N-(2-methylpropylidene)carbamate

octyl N-(2-methylpropylidene)carbamate (PubChem CID 56633136) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is octyl N-(2-methylpropylidene)carbamate.

Molecular Properties

Compound Nameoctyl N-(2-methylpropylidene)carbamate
PubChem CID56633136
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameoctyl N-(2-methylpropylidene)carbamate
SMILESCCCCCCCCOC(=O)N=CC(C)C
InChIInChI=1S/C13H25NO2/c1-4-5-6-7-8-9-10-16-13(15)14-11-12(2)3/h11-12H,4-10H2,1-3H3
InChIKeyYMXLQRALPUVIFE-UHFFFAOYSA-N
XLogP4.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl N-(2-methylpropylidene)carbamate?
The IUPAC name of octyl N-(2-methylpropylidene)carbamate (CID 56633136) is octyl N-(2-methylpropylidene)carbamate.
What is the SMILES notation for octyl N-(2-methylpropylidene)carbamate?
The canonical SMILES for octyl N-(2-methylpropylidene)carbamate is CCCCCCCCOC(=O)N=CC(C)C.
What is the InChIKey of octyl N-(2-methylpropylidene)carbamate?
The InChIKey is YMXLQRALPUVIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-5-6-7-8-9-10-16-13(15)14-11-12(2)3/h11-12H,4-10H2,1-3H3.
What are the key properties of octyl N-(2-methylpropylidene)carbamate?
octyl N-(2-methylpropylidene)carbamate has a molecular weight of 227.35 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-(2-methylpropylidene)carbamate is sourced from PubChem (CID 56633136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).