ethyl 4-methyl-4-nitroheptanoate

C10H19NO4 — CID 13440003

IUPACethyl 4-methyl-4-nitroheptanoate
SMILESCCCC(C)(CCC(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H19NO4/c1-4-7-10(3,11(13)14)8-6-9(12)15-5-2/h4-8H2,1-3H3
InChIKeyJIFOWFAABLOJHK-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.17
Rot. Bonds7

About ethyl 4-methyl-4-nitroheptanoate

ethyl 4-methyl-4-nitroheptanoate (PubChem CID 13440003) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is ethyl 4-methyl-4-nitroheptanoate.

Molecular Properties

Compound Nameethyl 4-methyl-4-nitroheptanoate
PubChem CID13440003
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Nameethyl 4-methyl-4-nitroheptanoate
SMILESCCCC(C)(CCC(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H19NO4/c1-4-7-10(3,11(13)14)8-6-9(12)15-5-2/h4-8H2,1-3H3
InChIKeyJIFOWFAABLOJHK-UHFFFAOYSA-N
XLogP2.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 4-methyl-4-nitroheptanoate?
The IUPAC name of ethyl 4-methyl-4-nitroheptanoate (CID 13440003) is ethyl 4-methyl-4-nitroheptanoate.
What is the SMILES notation for ethyl 4-methyl-4-nitroheptanoate?
The canonical SMILES for ethyl 4-methyl-4-nitroheptanoate is CCCC(C)(CCC(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 4-methyl-4-nitroheptanoate?
The InChIKey is JIFOWFAABLOJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-4-7-10(3,11(13)14)8-6-9(12)15-5-2/h4-8H2,1-3H3.
What are the key properties of ethyl 4-methyl-4-nitroheptanoate?
ethyl 4-methyl-4-nitroheptanoate has a molecular weight of 217.26 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-nitroheptanoate is sourced from PubChem (CID 13440003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).