methyl (6Z,9E)-10-nitrododeca-6,9-dienoate

C13H21NO4 — CID 89286236

IUPACmethyl (6Z,9E)-10-nitrododeca-6,9-dienoate
SMILESCC/C(=C\C/C=C\CCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H21NO4/c1-3-12(14(16)17)10-8-6-4-5-7-9-11-13(15)18-2/h4,6,10H,3,5,7-9,11H2,1-2H3/b6-4-,12-10+
InChIKeyGJMYIFXIADBDJS-JVVXYUKTSA-N
MW255.31 g/mol
LogP3.24
Rot. Bonds9

About methyl (6Z,9E)-10-nitrododeca-6,9-dienoate

methyl (6Z,9E)-10-nitrododeca-6,9-dienoate (PubChem CID 89286236) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl (6Z,9E)-10-nitrododeca-6,9-dienoate.

Molecular Properties

Compound Namemethyl (6Z,9E)-10-nitrododeca-6,9-dienoate
PubChem CID89286236
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl (6Z,9E)-10-nitrododeca-6,9-dienoate
SMILESCC/C(=C\C/C=C\CCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H21NO4/c1-3-12(14(16)17)10-8-6-4-5-7-9-11-13(15)18-2/h4,6,10H,3,5,7-9,11H2,1-2H3/b6-4-,12-10+
InChIKeyGJMYIFXIADBDJS-JVVXYUKTSA-N
XLogP3.24
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

methyl dodeca-6,9-dienoate
CID 123311078
methyl (6Z,9Z,12Z)-15-hydroxypentadeca-6,9,12-trienoate
CID 66558829
dimethyl (E)-triacont-15-enedioate
CID 10767955
3-nitrododeca-3,6-dienoic acid
CID 123592248
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl octadeca-6,9-dienoate
CID 549027
methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate
CID 66558754
methyl hexadeca-9,12-dienoate
CID 549033
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673

Frequently Asked Questions

What is the IUPAC name of methyl (6Z,9E)-10-nitrododeca-6,9-dienoate?
The IUPAC name of methyl (6Z,9E)-10-nitrododeca-6,9-dienoate (CID 89286236) is methyl (6Z,9E)-10-nitrododeca-6,9-dienoate.
What is the SMILES notation for methyl (6Z,9E)-10-nitrododeca-6,9-dienoate?
The canonical SMILES for methyl (6Z,9E)-10-nitrododeca-6,9-dienoate is CC/C(=C\C/C=C\CCCCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (6Z,9E)-10-nitrododeca-6,9-dienoate?
The InChIKey is GJMYIFXIADBDJS-JVVXYUKTSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-12(14(16)17)10-8-6-4-5-7-9-11-13(15)18-2/h4,6,10H,3,5,7-9,11H2,1-2H3/b6-4-,12-10+.
What are the key properties of methyl (6Z,9E)-10-nitrododeca-6,9-dienoate?
methyl (6Z,9E)-10-nitrododeca-6,9-dienoate has a molecular weight of 255.31 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z,9E)-10-nitrododeca-6,9-dienoate is sourced from PubChem (CID 89286236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).