ethyl 4-acetyl-6-methyl-6-nitroheptanoate

C12H21NO5 — CID 159715887

IUPACethyl 4-acetyl-6-methyl-6-nitroheptanoate
SMILESCCOC(=O)CCC(CC(C)(C)[N+](=O)[O-])C(C)=O
InChIInChI=1S/C12H21NO5/c1-5-18-11(15)7-6-10(9(2)14)8-12(3,4)13(16)17/h10H,5-8H2,1-4H3
InChIKeyQPGAKSPDJJAEFV-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.98
Rot. Bonds8

About ethyl 4-acetyl-6-methyl-6-nitroheptanoate

ethyl 4-acetyl-6-methyl-6-nitroheptanoate (PubChem CID 159715887) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 4-acetyl-6-methyl-6-nitroheptanoate.

Molecular Properties

Compound Nameethyl 4-acetyl-6-methyl-6-nitroheptanoate
PubChem CID159715887
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl 4-acetyl-6-methyl-6-nitroheptanoate
SMILESCCOC(=O)CCC(CC(C)(C)[N+](=O)[O-])C(C)=O
InChIInChI=1S/C12H21NO5/c1-5-18-11(15)7-6-10(9(2)14)8-12(3,4)13(16)17/h10H,5-8H2,1-4H3
InChIKeyQPGAKSPDJJAEFV-UHFFFAOYSA-N
XLogP1.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

diethyl 2-(2-methyl-2-nitropropyl)heptanedioate
CID 139389059
diethyl 4-acetylheptanedioate
CID 15669145
2-amino-4-methyl-4-nitropentanoic acid
CID 11469376
(2S)-2-amino-4-methyl-4-nitropentanoic acid
CID 154154915
ethyl 4-hydroxy-6,6-dimethylheptanoate
CID 62966009
ethyl 4,4-dihydroxypentanoate
CID 123268886
diethyl 2-methyl-2-nitropentanedioate
CID 10060515
diethyl (2R)-2-acetylpentanedioate
CID 6993985
diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate
CID 134985224
(2S)-2-amino-5-ethoxy-5-oxopentanoate;hydrochloride
CID 91975022
ethyl 4-hydroxy-6-methoxy-6-methylheptanoate
CID 106676235
ethyl 4-hydroxy-4,6-dimethylhept-5-enoate
CID 66323403

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-6-methyl-6-nitroheptanoate?
The IUPAC name of ethyl 4-acetyl-6-methyl-6-nitroheptanoate (CID 159715887) is ethyl 4-acetyl-6-methyl-6-nitroheptanoate.
What is the SMILES notation for ethyl 4-acetyl-6-methyl-6-nitroheptanoate?
The canonical SMILES for ethyl 4-acetyl-6-methyl-6-nitroheptanoate is CCOC(=O)CCC(CC(C)(C)[N+](=O)[O-])C(C)=O.
What is the InChIKey of ethyl 4-acetyl-6-methyl-6-nitroheptanoate?
The InChIKey is QPGAKSPDJJAEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-18-11(15)7-6-10(9(2)14)8-12(3,4)13(16)17/h10H,5-8H2,1-4H3.
What are the key properties of ethyl 4-acetyl-6-methyl-6-nitroheptanoate?
ethyl 4-acetyl-6-methyl-6-nitroheptanoate has a molecular weight of 259.30 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-6-methyl-6-nitroheptanoate is sourced from PubChem (CID 159715887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).