(6,6-dimethyl-3-oxoheptyl) nitrate

C9H17NO4 — CID 58782341

IUPAC(6,6-dimethyl-3-oxoheptyl) nitrate
SMILESCC(C)(C)CCC(=O)CCO[N+](=O)[O-]
InChIInChI=1S/C9H17NO4/c1-9(2,3)6-4-8(11)5-7-14-10(12)13/h4-7H2,1-3H3
InChIKeyNNAZILMGTPCPNH-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.98
Rot. Bonds6

About (6,6-dimethyl-3-oxoheptyl) nitrate

(6,6-dimethyl-3-oxoheptyl) nitrate (PubChem CID 58782341) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (6,6-dimethyl-3-oxoheptyl) nitrate.

Molecular Properties

Compound Name(6,6-dimethyl-3-oxoheptyl) nitrate
PubChem CID58782341
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(6,6-dimethyl-3-oxoheptyl) nitrate
SMILESCC(C)(C)CCC(=O)CCO[N+](=O)[O-]
InChIInChI=1S/C9H17NO4/c1-9(2,3)6-4-8(11)5-7-14-10(12)13/h4-7H2,1-3H3
InChIKeyNNAZILMGTPCPNH-UHFFFAOYSA-N
XLogP1.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.98
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

(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462
(5,5-dimethyl-2-oxohexoxy)methyl nitrate
CID 58859464
6,6-dimethylheptyl nitrate
CID 58979754
3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate
CID 173489250
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
(7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate
CID 163644579
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
2,2-dimethyldodecane-5,8-dione
CID 13333855
[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
CID 90323338
2,2-dimethyldodecan-5-one
CID 114970047
(3-methyl-1-nitrooxyhexan-3-yl) nitrate
CID 122197527
2,2,14,14-tetramethylpentadecane-3,11-dione
CID 162694763

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-3-oxoheptyl) nitrate?
The IUPAC name of (6,6-dimethyl-3-oxoheptyl) nitrate (CID 58782341) is (6,6-dimethyl-3-oxoheptyl) nitrate.
What is the SMILES notation for (6,6-dimethyl-3-oxoheptyl) nitrate?
The canonical SMILES for (6,6-dimethyl-3-oxoheptyl) nitrate is CC(C)(C)CCC(=O)CCO[N+](=O)[O-].
What is the InChIKey of (6,6-dimethyl-3-oxoheptyl) nitrate?
The InChIKey is NNAZILMGTPCPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2,3)6-4-8(11)5-7-14-10(12)13/h4-7H2,1-3H3.
What are the key properties of (6,6-dimethyl-3-oxoheptyl) nitrate?
(6,6-dimethyl-3-oxoheptyl) nitrate has a molecular weight of 203.24 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-3-oxoheptyl) nitrate is sourced from PubChem (CID 58782341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).