ethyl 2-methylidene-3-(nitromethyl)octanoate

C12H21NO4 — CID 89313655

IUPACethyl 2-methylidene-3-(nitromethyl)octanoate
SMILESC=C(C(=O)OCC)C(CCCCC)C[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c1-4-6-7-8-11(9-13(15)16)10(3)12(14)17-5-2/h11H,3-9H2,1-2H3
InChIKeyGXUZELAQYDVAAI-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.58
Rot. Bonds9

About ethyl 2-methylidene-3-(nitromethyl)octanoate

ethyl 2-methylidene-3-(nitromethyl)octanoate (PubChem CID 89313655) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 2-methylidene-3-(nitromethyl)octanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-(nitromethyl)octanoate
PubChem CID89313655
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 2-methylidene-3-(nitromethyl)octanoate
SMILESC=C(C(=O)OCC)C(CCCCC)C[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c1-4-6-7-8-11(9-13(15)16)10(3)12(14)17-5-2/h11H,3-9H2,1-2H3
InChIKeyGXUZELAQYDVAAI-UHFFFAOYSA-N
XLogP2.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.58
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

methyl 2-(nitromethyl)nonanoate
CID 12032445
ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate
CID 11623170
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate
CID 58591920
ethyl 2-ethyldocosanoate
CID 175304380
2-methylidene-3-pentyloctanoic acid
CID 87510029
ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate
CID 129033526
(2R)-1-nitrononan-2-ol
CID 24866074
1-nitropentadecan-2-ol
CID 71389905
2-methylidene-3-octyldodecanamide
CID 87240147
1-nitrotetradecan-2-ol
CID 21398670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-3-(nitromethyl)octanoate?
The IUPAC name of ethyl 2-methylidene-3-(nitromethyl)octanoate (CID 89313655) is ethyl 2-methylidene-3-(nitromethyl)octanoate.
What is the SMILES notation for ethyl 2-methylidene-3-(nitromethyl)octanoate?
The canonical SMILES for ethyl 2-methylidene-3-(nitromethyl)octanoate is C=C(C(=O)OCC)C(CCCCC)C[N+](=O)[O-].
What is the InChIKey of ethyl 2-methylidene-3-(nitromethyl)octanoate?
The InChIKey is GXUZELAQYDVAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-6-7-8-11(9-13(15)16)10(3)12(14)17-5-2/h11H,3-9H2,1-2H3.
What are the key properties of ethyl 2-methylidene-3-(nitromethyl)octanoate?
ethyl 2-methylidene-3-(nitromethyl)octanoate has a molecular weight of 243.30 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-(nitromethyl)octanoate is sourced from PubChem (CID 89313655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).