methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate

C13H20N2O6 — CID 11055680

IUPACmethyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate
SMILESCOC(=O)CCCCCCC/C(=C\C(C=O)=N/O)[N+](=O)[O-]
InChIInChI=1S/C13H20N2O6/c1-21-13(17)8-6-4-2-3-5-7-12(15(19)20)9-11(10-16)14-18/h9-10,18H,2-8H2,1H3/b12-9+,14-11+
InChIKeyGYFAUQLNEULPFQ-JZAGDRGGSA-N
MW300.31 g/mol
LogP2.08
Rot. Bonds11

About methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate

methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate (PubChem CID 11055680) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate.

Molecular Properties

Compound Namemethyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate
PubChem CID11055680
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Namemethyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate
SMILESCOC(=O)CCCCCCC/C(=C\C(C=O)=N/O)[N+](=O)[O-]
InChIInChI=1S/C13H20N2O6/c1-21-13(17)8-6-4-2-3-5-7-12(15(19)20)9-11(10-16)14-18/h9-10,18H,2-8H2,1H3/b12-9+,14-11+
InChIKeyGYFAUQLNEULPFQ-JZAGDRGGSA-N
XLogP2.08
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-6-nitrooct-6-enoate
CID 6433079
dimethyl dotriacontanedioate
CID 14325565
methyl 8-nitrooctanoate
CID 13411627
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 7,8-dioxooctanoate
CID 155039399
methyl (6Z,9E)-10-nitrododeca-6,9-dienoate
CID 89286236
methyl 14-hydroxytetradecanoate
CID 13245690
dimethyl 6,7-dioxododecanedioate
CID 71343651
methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate?
The IUPAC name of methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate (CID 11055680) is methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate.
What is the SMILES notation for methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate?
The canonical SMILES for methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate is COC(=O)CCCCCCC/C(=C\C(C=O)=N/O)[N+](=O)[O-].
What is the InChIKey of methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate?
The InChIKey is GYFAUQLNEULPFQ-JZAGDRGGSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-21-13(17)8-6-4-2-3-5-7-12(15(19)20)9-11(10-16)14-18/h9-10,18H,2-8H2,1H3/b12-9+,14-11+.
What are the key properties of methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate?
methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate has a molecular weight of 300.31 g/mol, XLogP of 2.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate is sourced from PubChem (CID 11055680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).