methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate

C12H15NO4 — CID 143208373

IUPACmethyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate
SMILESC=C(/C=C/C(=O)OC)CC=C/C(=C\C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-11(13(15)16)7-5-6-10(2)8-9-12(14)17-3/h4-5,7-9H,2,6H2,1,3H3/b7-5?,9-8+,11-4+
InChIKeyYIQBTSNXLXRQCD-ABBCNICHSA-N
MW237.25 g/mol
LogP2.40
Rot. Bonds6

About methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate

methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate (PubChem CID 143208373) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate
PubChem CID143208373
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate
SMILESC=C(/C=C/C(=O)OC)CC=C/C(=C\C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-11(13(15)16)7-5-6-10(2)8-9-12(14)17-3/h4-5,7-9H,2,6H2,1,3H3/b7-5?,9-8+,11-4+
InChIKeyYIQBTSNXLXRQCD-ABBCNICHSA-N
XLogP2.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,6E)-7-nitroocta-2,6-dienoate
CID 11127267
5-Fluoro-5-nitro-benzoic acid methyl ester
CID 66909150
methyl 4-fluoro-4-[(E)-2-nitroprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate
CID 70524176
Methyl 4-fluoro-4-(2-nitroprop-1-enyl)cyclohexa-1,5-diene-1-carboxylate
CID 70524178
[(1Z,3E,5Z)-1-fluoro-2-methoxycarbonylhepta-1,3,5-trien-4-yl]-methoxy-oxoazanium
CID 88588790
Methyl 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylate
CID 152508607
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
methyl (2Z,3E,5Z)-5-(1-fluoroethyl)-3-nitro-6-nitroso-2-propylidenehepta-3,5-dienoate
CID 167079863
4-Nitro-octadienoic acid
CID 129892135
Methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
CID 143386813
methyl (2E)-8-nitronona-2,8-dienoate
CID 10656215
methyl (2Z)-8-nitronona-2,8-dienoate
CID 10751077

Frequently Asked Questions

What is the IUPAC name of methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate?
The IUPAC name of methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate (CID 143208373) is methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate.
What is the SMILES notation for methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate?
The canonical SMILES for methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate is C=C(/C=C/C(=O)OC)CC=C/C(=C\C)[N+](=O)[O-].
What is the InChIKey of methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate?
The InChIKey is YIQBTSNXLXRQCD-ABBCNICHSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-11(13(15)16)7-5-6-10(2)8-9-12(14)17-3/h4-5,7-9H,2,6H2,1,3H3/b7-5?,9-8+,11-4+.
What are the key properties of methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate?
methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate has a molecular weight of 237.25 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate is sourced from PubChem (CID 143208373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).