methyl 8-nitrooctanoate

C9H17NO4 — CID 13411627

IUPACmethyl 8-nitrooctanoate
SMILESCOC(=O)CCCCCCC[N+](=O)[O-]
InChIInChI=1S/C9H17NO4/c1-14-9(11)7-5-3-2-4-6-8-10(12)13/h2-8H2,1H3
InChIKeySVDDQLWNYBQMPE-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.78
Rot. Bonds8

About methyl 8-nitrooctanoate

methyl 8-nitrooctanoate (PubChem CID 13411627) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 8-nitrooctanoate.

Molecular Properties

Compound Namemethyl 8-nitrooctanoate
PubChem CID13411627
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namemethyl 8-nitrooctanoate
SMILESCOC(=O)CCCCCCC[N+](=O)[O-]
InChIInChI=1S/C9H17NO4/c1-14-9(11)7-5-3-2-4-6-8-10(12)13/h2-8H2,1H3
InChIKeySVDDQLWNYBQMPE-UHFFFAOYSA-N
XLogP1.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of methyl 8-nitrooctanoate?
The IUPAC name of methyl 8-nitrooctanoate (CID 13411627) is methyl 8-nitrooctanoate.
What is the SMILES notation for methyl 8-nitrooctanoate?
The canonical SMILES for methyl 8-nitrooctanoate is COC(=O)CCCCCCC[N+](=O)[O-].
What is the InChIKey of methyl 8-nitrooctanoate?
The InChIKey is SVDDQLWNYBQMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-14-9(11)7-5-3-2-4-6-8-10(12)13/h2-8H2,1H3.
What are the key properties of methyl 8-nitrooctanoate?
methyl 8-nitrooctanoate has a molecular weight of 203.24 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-nitrooctanoate is sourced from PubChem (CID 13411627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).