methyl 6-nitro-6-prop-2-enylnon-8-enoate

C13H21NO4 — CID 10611031

IUPACmethyl 6-nitro-6-prop-2-enylnon-8-enoate
SMILESC=CCC(CC=C)(CCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H21NO4/c1-4-9-13(10-5-2,14(16)17)11-7-6-8-12(15)18-3/h4-5H,1-2,6-11H2,3H3
InChIKeyQQXYMRPEWCBFMN-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.89
Rot. Bonds10

About methyl 6-nitro-6-prop-2-enylnon-8-enoate

methyl 6-nitro-6-prop-2-enylnon-8-enoate (PubChem CID 10611031) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 6-nitro-6-prop-2-enylnon-8-enoate.

Molecular Properties

Compound Namemethyl 6-nitro-6-prop-2-enylnon-8-enoate
PubChem CID10611031
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 6-nitro-6-prop-2-enylnon-8-enoate
SMILESC=CCC(CC=C)(CCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H21NO4/c1-4-9-13(10-5-2,14(16)17)11-7-6-8-12(15)18-3/h4-5H,1-2,6-11H2,3H3
InChIKeyQQXYMRPEWCBFMN-UHFFFAOYSA-N
XLogP2.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.89
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 4-(cyclohexen-1-yl)-4-nitropentanoate
CID 13721655
2-Nitro-2-prop-2-enylheptanoic acid
CID 56998649
dimethyl 4-nitro-4-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]heptanedioate
CID 87972166
Dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate
CID 91548613
(Z)-9-ethyl-9-nitroheptadec-11-enoic acid
CID 144087439
Methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate
CID 11195229
Methyl 4-methyl-4-nitro-6-heptenoate
CID 24976147
methyl 3-[(1S)-1-nitrocyclohex-2-en-1-yl]propanoate
CID 101440464
methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate
CID 101440465
Diethyl 4-nitro-4-prop-2-enylheptanedioate
CID 102173570

Frequently Asked Questions

What is the IUPAC name of methyl 6-nitro-6-prop-2-enylnon-8-enoate?
The IUPAC name of methyl 6-nitro-6-prop-2-enylnon-8-enoate (CID 10611031) is methyl 6-nitro-6-prop-2-enylnon-8-enoate.
What is the SMILES notation for methyl 6-nitro-6-prop-2-enylnon-8-enoate?
The canonical SMILES for methyl 6-nitro-6-prop-2-enylnon-8-enoate is C=CCC(CC=C)(CCCCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl 6-nitro-6-prop-2-enylnon-8-enoate?
The InChIKey is QQXYMRPEWCBFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-9-13(10-5-2,14(16)17)11-7-6-8-12(15)18-3/h4-5H,1-2,6-11H2,3H3.
What are the key properties of methyl 6-nitro-6-prop-2-enylnon-8-enoate?
methyl 6-nitro-6-prop-2-enylnon-8-enoate has a molecular weight of 255.31 g/mol, XLogP of 2.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-nitro-6-prop-2-enylnon-8-enoate is sourced from PubChem (CID 10611031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).