methyl (Z)-6-nitrooct-6-enoate

C9H15NO4 — CID 6433079

IUPACmethyl (Z)-6-nitrooct-6-enoate
SMILESC/C=C(/CCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-3-8(10(12)13)6-4-5-7-9(11)14-2/h3H,4-7H2,1-2H3/b8-3-
InChIKeyXQVZGLOFKAYENG-BAQGIRSFSA-N
MW201.22 g/mol
LogP1.90
Rot. Bonds6

About methyl (Z)-6-nitrooct-6-enoate

methyl (Z)-6-nitrooct-6-enoate (PubChem CID 6433079) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (Z)-6-nitrooct-6-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-nitrooct-6-enoate
PubChem CID6433079
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl (Z)-6-nitrooct-6-enoate
SMILESC/C=C(/CCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-3-8(10(12)13)6-4-5-7-9(11)14-2/h3H,4-7H2,1-2H3/b8-3-
InChIKeyXQVZGLOFKAYENG-BAQGIRSFSA-N
XLogP1.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E,11E)-11-hydroxyimino-9-nitro-12-oxododec-9-enoate
CID 11055680
methyl (6Z,9E)-10-nitrododeca-6,9-dienoate
CID 89286236
methyl 8-nitrooctanoate
CID 13411627
dimethyl 6,7-dioxododecanedioate
CID 71343651
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 14-hydroxytetradecanoate
CID 13245690
3-nitrohex-2-ene
CID 22447

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-nitrooct-6-enoate?
The IUPAC name of methyl (Z)-6-nitrooct-6-enoate (CID 6433079) is methyl (Z)-6-nitrooct-6-enoate.
What is the SMILES notation for methyl (Z)-6-nitrooct-6-enoate?
The canonical SMILES for methyl (Z)-6-nitrooct-6-enoate is C/C=C(/CCCCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (Z)-6-nitrooct-6-enoate?
The InChIKey is XQVZGLOFKAYENG-BAQGIRSFSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-8(10(12)13)6-4-5-7-9(11)14-2/h3H,4-7H2,1-2H3/b8-3-.
What are the key properties of methyl (Z)-6-nitrooct-6-enoate?
methyl (Z)-6-nitrooct-6-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-nitrooct-6-enoate is sourced from PubChem (CID 6433079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).