octan-2-yl N-(2-methylprop-2-enoyl)carbamate

C13H23NO3 — CID 11075602

IUPACoctan-2-yl N-(2-methylprop-2-enoyl)carbamate
SMILESC=C(C)C(=O)NC(=O)OC(C)CCCCCC
InChIInChI=1S/C13H23NO3/c1-5-6-7-8-9-11(4)17-13(16)14-12(15)10(2)3/h11H,2,5-9H2,1,3-4H3,(H,14,15,16)
InChIKeyFBWBJKQFQYTCLT-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.17
Rot. Bonds7

About octan-2-yl N-(2-methylprop-2-enoyl)carbamate

octan-2-yl N-(2-methylprop-2-enoyl)carbamate (PubChem CID 11075602) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is octan-2-yl N-(2-methylprop-2-enoyl)carbamate.

Molecular Properties

Compound Nameoctan-2-yl N-(2-methylprop-2-enoyl)carbamate
PubChem CID11075602
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameoctan-2-yl N-(2-methylprop-2-enoyl)carbamate
SMILESC=C(C)C(=O)NC(=O)OC(C)CCCCCC
InChIInChI=1S/C13H23NO3/c1-5-6-7-8-9-11(4)17-13(16)14-12(15)10(2)3/h11H,2,5-9H2,1,3-4H3,(H,14,15,16)
InChIKeyFBWBJKQFQYTCLT-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentacosan-2-yl acetate
CID 173416941
2-methyl-N-octan-2-ylprop-2-enamide
CID 54184108
2-methyl-N-tetradecan-2-ylprop-2-enamide
CID 91551786
1-[tributyl(iodo)-λ5-phosphanyl]ethyl N-(2-methylprop-2-enoyl)carbamate
CID 139790996
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
heptadecan-2-yl hydrogen carbonate
CID 87300493
hexadecan-2-yl propanoate
CID 154494346

Frequently Asked Questions

What is the IUPAC name of octan-2-yl N-(2-methylprop-2-enoyl)carbamate?
The IUPAC name of octan-2-yl N-(2-methylprop-2-enoyl)carbamate (CID 11075602) is octan-2-yl N-(2-methylprop-2-enoyl)carbamate.
What is the SMILES notation for octan-2-yl N-(2-methylprop-2-enoyl)carbamate?
The canonical SMILES for octan-2-yl N-(2-methylprop-2-enoyl)carbamate is C=C(C)C(=O)NC(=O)OC(C)CCCCCC.
What is the InChIKey of octan-2-yl N-(2-methylprop-2-enoyl)carbamate?
The InChIKey is FBWBJKQFQYTCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-6-7-8-9-11(4)17-13(16)14-12(15)10(2)3/h11H,2,5-9H2,1,3-4H3,(H,14,15,16).
What are the key properties of octan-2-yl N-(2-methylprop-2-enoyl)carbamate?
octan-2-yl N-(2-methylprop-2-enoyl)carbamate has a molecular weight of 241.33 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl N-(2-methylprop-2-enoyl)carbamate is sourced from PubChem (CID 11075602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).