dodecan-2-yl carbamate

C13H27NO2 — CID 87166225

IUPACdodecan-2-yl carbamate
SMILESCCCCCCCCCCC(C)OC(N)=O
InChIInChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-11-12(2)16-13(14)15/h12H,3-11H2,1-2H3,(H2,14,15)
InChIKeyCVDNDJRBJLGUHO-UHFFFAOYSA-N
MW229.36 g/mol
LogP4.00
Rot. Bonds10

About dodecan-2-yl carbamate

dodecan-2-yl carbamate (PubChem CID 87166225) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is dodecan-2-yl carbamate.

Molecular Properties

Compound Namedodecan-2-yl carbamate
PubChem CID87166225
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namedodecan-2-yl carbamate
SMILESCCCCCCCCCCC(C)OC(N)=O
InChIInChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-11-12(2)16-13(14)15/h12H,3-11H2,1-2H3,(H2,14,15)
InChIKeyCVDNDJRBJLGUHO-UHFFFAOYSA-N
XLogP4.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 54.00
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

nonan-2-yl carbamate
CID 19093303
decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
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
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
nonan-2-yl butanoate
CID 551252

Frequently Asked Questions

What is the IUPAC name of dodecan-2-yl carbamate?
The IUPAC name of dodecan-2-yl carbamate (CID 87166225) is dodecan-2-yl carbamate.
What is the SMILES notation for dodecan-2-yl carbamate?
The canonical SMILES for dodecan-2-yl carbamate is CCCCCCCCCCC(C)OC(N)=O.
What is the InChIKey of dodecan-2-yl carbamate?
The InChIKey is CVDNDJRBJLGUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-11-12(2)16-13(14)15/h12H,3-11H2,1-2H3,(H2,14,15).
What are the key properties of dodecan-2-yl carbamate?
dodecan-2-yl carbamate has a molecular weight of 229.36 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-2-yl carbamate is sourced from PubChem (CID 87166225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).