ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate

C12H21NO3 — CID 71613233

IUPACethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate
SMILESCCC/C=C/C(=O)C[C@@H](C)NC(=O)OCC
InChIInChI=1S/C12H21NO3/c1-4-6-7-8-11(14)9-10(3)13-12(15)16-5-2/h7-8,10H,4-6,9H2,1-3H3,(H,13,15)/b8-7+/t10-/m1/s1
InChIKeyXTHOSJGXIUBLAJ-QROSGCPLSA-N
MW227.30 g/mol
LogP2.44
Rot. Bonds7

About ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate

ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate (PubChem CID 71613233) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate
PubChem CID71613233
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate
SMILESCCC/C=C/C(=O)C[C@@H](C)NC(=O)OCC
InChIInChI=1S/C12H21NO3/c1-4-6-7-8-11(14)9-10(3)13-12(15)16-5-2/h7-8,10H,4-6,9H2,1-3H3,(H,13,15)/b8-7+/t10-/m1/s1
InChIKeyXTHOSJGXIUBLAJ-QROSGCPLSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate?
The IUPAC name of ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate (CID 71613233) is ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate?
The canonical SMILES for ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate is CCC/C=C/C(=O)C[C@@H](C)NC(=O)OCC.
What is the InChIKey of ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate?
The InChIKey is XTHOSJGXIUBLAJ-QROSGCPLSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-6-7-8-11(14)9-10(3)13-12(15)16-5-2/h7-8,10H,4-6,9H2,1-3H3,(H,13,15)/b8-7+/t10-/m1/s1.
What are the key properties of ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate?
ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E,2R)-4-oxonon-5-en-2-yl]carbamate is sourced from PubChem (CID 71613233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).