ethyl (3R)-3-ethenyl-2-nitrohexanoate

C10H17NO4 — CID 135055231

IUPACethyl (3R)-3-ethenyl-2-nitrohexanoate
SMILESC=C[C@@H](CCC)C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-4-7-8(5-2)9(11(13)14)10(12)15-6-3/h5,8-9H,2,4,6-7H2,1,3H3/t8-,9?/m0/s1
InChIKeyISRKIHXPTDFMHG-IENPIDJESA-N
MW215.25 g/mol
LogP1.80
Rot. Bonds7

About ethyl (3R)-3-ethenyl-2-nitrohexanoate

ethyl (3R)-3-ethenyl-2-nitrohexanoate (PubChem CID 135055231) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (3R)-3-ethenyl-2-nitrohexanoate.

Molecular Properties

Compound Nameethyl (3R)-3-ethenyl-2-nitrohexanoate
PubChem CID135055231
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl (3R)-3-ethenyl-2-nitrohexanoate
SMILESC=C[C@@H](CCC)C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-4-7-8(5-2)9(11(13)14)10(12)15-6-3/h5,8-9H,2,4,6-7H2,1,3H3/t8-,9?/m0/s1
InChIKeyISRKIHXPTDFMHG-IENPIDJESA-N
XLogP1.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-ethenyl-2-nitrohexanoate?
The IUPAC name of ethyl (3R)-3-ethenyl-2-nitrohexanoate (CID 135055231) is ethyl (3R)-3-ethenyl-2-nitrohexanoate.
What is the SMILES notation for ethyl (3R)-3-ethenyl-2-nitrohexanoate?
The canonical SMILES for ethyl (3R)-3-ethenyl-2-nitrohexanoate is C=C[C@@H](CCC)C(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (3R)-3-ethenyl-2-nitrohexanoate?
The InChIKey is ISRKIHXPTDFMHG-IENPIDJESA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-7-8(5-2)9(11(13)14)10(12)15-6-3/h5,8-9H,2,4,6-7H2,1,3H3/t8-,9?/m0/s1.
What are the key properties of ethyl (3R)-3-ethenyl-2-nitrohexanoate?
ethyl (3R)-3-ethenyl-2-nitrohexanoate has a molecular weight of 215.25 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-ethenyl-2-nitrohexanoate is sourced from PubChem (CID 135055231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).