octan-2-yl N,N-diethylcarbamate

C13H27NO2 — CID 175430238

IUPACoctan-2-yl N,N-diethylcarbamate
SMILESCCCCCCC(C)OC(=O)N(CC)CC
InChIInChI=1S/C13H27NO2/c1-5-8-9-10-11-12(4)16-13(15)14(6-2)7-3/h12H,5-11H2,1-4H3
InChIKeyRAQHZBQPHSOCJP-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.82
Rot. Bonds8

About octan-2-yl N,N-diethylcarbamate

octan-2-yl N,N-diethylcarbamate (PubChem CID 175430238) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is octan-2-yl N,N-diethylcarbamate.

Molecular Properties

Compound Nameoctan-2-yl N,N-diethylcarbamate
PubChem CID175430238
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameoctan-2-yl N,N-diethylcarbamate
SMILESCCCCCCC(C)OC(=O)N(CC)CC
InChIInChI=1S/C13H27NO2/c1-5-8-9-10-11-12(4)16-13(15)14(6-2)7-3/h12H,5-11H2,1-4H3
InChIKeyRAQHZBQPHSOCJP-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate
CID 173332608
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
hexadecan-2-yl propanoate
CID 154494346
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
dodecan-2-yl carbamate
CID 87166225
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl carbamate
CID 19093303
hexan-2-yl N,N-dichlorocarbamate
CID 23320294
nonan-2-yl butanoate
CID 551252
octatriacontan-2-yl dodecanoate
CID 174214599
nonan-2-yl undecanoate
CID 87368690

Frequently Asked Questions

What is the IUPAC name of octan-2-yl N,N-diethylcarbamate?
The IUPAC name of octan-2-yl N,N-diethylcarbamate (CID 175430238) is octan-2-yl N,N-diethylcarbamate.
What is the SMILES notation for octan-2-yl N,N-diethylcarbamate?
The canonical SMILES for octan-2-yl N,N-diethylcarbamate is CCCCCCC(C)OC(=O)N(CC)CC.
What is the InChIKey of octan-2-yl N,N-diethylcarbamate?
The InChIKey is RAQHZBQPHSOCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-8-9-10-11-12(4)16-13(15)14(6-2)7-3/h12H,5-11H2,1-4H3.
What are the key properties of octan-2-yl N,N-diethylcarbamate?
octan-2-yl N,N-diethylcarbamate has a molecular weight of 229.36 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl N,N-diethylcarbamate is sourced from PubChem (CID 175430238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).