methyl (E)-2-(nitromethyl)oct-2-enoate

C10H17NO4 — CID 16744410

IUPACmethyl (E)-2-(nitromethyl)oct-2-enoate
SMILESCCCCC/C=C(\C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C10H17NO4/c1-3-4-5-6-7-9(8-11(13)14)10(12)15-2/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyJGAFSYDKLAHJOM-VQHVLOKHSA-N
MW215.25 g/mol
LogP1.94
Rot. Bonds7

About methyl (E)-2-(nitromethyl)oct-2-enoate

methyl (E)-2-(nitromethyl)oct-2-enoate (PubChem CID 16744410) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl (E)-2-(nitromethyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(nitromethyl)oct-2-enoate
PubChem CID16744410
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namemethyl (E)-2-(nitromethyl)oct-2-enoate
SMILESCCCCC/C=C(\C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C10H17NO4/c1-3-4-5-6-7-9(8-11(13)14)10(12)15-2/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyJGAFSYDKLAHJOM-VQHVLOKHSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-(nitromethyl)pent-2-enoate
CID 10845263
3,7-Dimethyl-8-nitro-2,6-octadienoic acid methyl ester
CID 53981980
methyl (2E,6E)-3,7-dimethyl-8-nitroocta-2,6-dienoate
CID 88780422
ethyl (E)-2-(nitromethyl)hex-2-enoate
CID 10559984
ethyl (2Z)-2-ethylidene-3-nitropentanoate
CID 101511454
ethyl (Z)-2-(nitromethyl)pent-2-enoate
CID 177554164

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(nitromethyl)oct-2-enoate?
The IUPAC name of methyl (E)-2-(nitromethyl)oct-2-enoate (CID 16744410) is methyl (E)-2-(nitromethyl)oct-2-enoate.
What is the SMILES notation for methyl (E)-2-(nitromethyl)oct-2-enoate?
The canonical SMILES for methyl (E)-2-(nitromethyl)oct-2-enoate is CCCCC/C=C(\C[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl (E)-2-(nitromethyl)oct-2-enoate?
The InChIKey is JGAFSYDKLAHJOM-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-4-5-6-7-9(8-11(13)14)10(12)15-2/h7H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of methyl (E)-2-(nitromethyl)oct-2-enoate?
methyl (E)-2-(nitromethyl)oct-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(nitromethyl)oct-2-enoate is sourced from PubChem (CID 16744410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).