ethyl 2,5-dimethyl-3-nitroheptanoate

C11H21NO4 — CID 151399537

IUPACethyl 2,5-dimethyl-3-nitroheptanoate
SMILESCCOC(=O)C(C)C(CC(C)CC)[N+](=O)[O-]
InChIInChI=1S/C11H21NO4/c1-5-8(3)7-10(12(14)15)9(4)11(13)16-6-2/h8-10H,5-7H2,1-4H3
InChIKeyOWEKNQUZEOUHTG-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.27
Rot. Bonds7

About ethyl 2,5-dimethyl-3-nitroheptanoate

ethyl 2,5-dimethyl-3-nitroheptanoate (PubChem CID 151399537) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-3-nitroheptanoate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-3-nitroheptanoate
PubChem CID151399537
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nameethyl 2,5-dimethyl-3-nitroheptanoate
SMILESCCOC(=O)C(C)C(CC(C)CC)[N+](=O)[O-]
InChIInChI=1S/C11H21NO4/c1-5-8(3)7-10(12(14)15)9(4)11(13)16-6-2/h8-10H,5-7H2,1-4H3
InChIKeyOWEKNQUZEOUHTG-UHFFFAOYSA-N
XLogP2.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.27
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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Related Compounds

ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl (2S)-2-amino-4-methylhexanoate
CID 86635246
ethyl 2,3-dimethylpentanoate
CID 55255239
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
diethyl 2-bromo-3-methylbutanedioate
CID 22292929
ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride
CID 174735875
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 2-nitramidopropanoate
CID 131858521

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-3-nitroheptanoate?
The IUPAC name of ethyl 2,5-dimethyl-3-nitroheptanoate (CID 151399537) is ethyl 2,5-dimethyl-3-nitroheptanoate.
What is the SMILES notation for ethyl 2,5-dimethyl-3-nitroheptanoate?
The canonical SMILES for ethyl 2,5-dimethyl-3-nitroheptanoate is CCOC(=O)C(C)C(CC(C)CC)[N+](=O)[O-].
What is the InChIKey of ethyl 2,5-dimethyl-3-nitroheptanoate?
The InChIKey is OWEKNQUZEOUHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-5-8(3)7-10(12(14)15)9(4)11(13)16-6-2/h8-10H,5-7H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-3-nitroheptanoate?
ethyl 2,5-dimethyl-3-nitroheptanoate has a molecular weight of 231.29 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-3-nitroheptanoate is sourced from PubChem (CID 151399537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).