[2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate

C15H25NO6 — CID 13140458

IUPAC[2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate
SMILESCCCCCCC(=O)C(CCC(C)=O)(COC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C15H25NO6/c1-4-5-6-7-8-14(19)15(16(20)21,10-9-12(2)17)11-22-13(3)18/h4-11H2,1-3H3
InChIKeyDQKNHNLWGGKOSH-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.47
Rot. Bonds12

About [2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate

[2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate (PubChem CID 13140458) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate.

Molecular Properties

Compound Name[2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate
PubChem CID13140458
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name[2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate
SMILESCCCCCCC(=O)C(CCC(C)=O)(COC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C15H25NO6/c1-4-5-6-7-8-14(19)15(16(20)21,10-9-12(2)17)11-22-13(3)18/h4-11H2,1-3H3
InChIKeyDQKNHNLWGGKOSH-UHFFFAOYSA-N
XLogP2.47
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate
CID 71409769
(2-methyl-2-octyldodecyl) acetate
CID 138503914
molybdenum;octan-2-one;hydrate
CID 174900945
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonan-2-one
CID 13187
octadecakis(hexane);nonan-2-one
CID 173226284
decan-2-one
CID 12741
nonatriacontan-2-one
CID 141365496
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487

Frequently Asked Questions

What is the IUPAC name of [2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate?
The IUPAC name of [2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate (CID 13140458) is [2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate.
What is the SMILES notation for [2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate?
The canonical SMILES for [2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate is CCCCCCC(=O)C(CCC(C)=O)(COC(C)=O)[N+](=O)[O-].
What is the InChIKey of [2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate?
The InChIKey is DQKNHNLWGGKOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-4-5-6-7-8-14(19)15(16(20)21,10-9-12(2)17)11-22-13(3)18/h4-11H2,1-3H3.
What are the key properties of [2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate?
[2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate has a molecular weight of 315.37 g/mol, XLogP of 2.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate is sourced from PubChem (CID 13140458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).