3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate

C9H17NO5 — CID 166762613

IUPAC3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate
SMILESCCCC(C)(C=O)OCCCO[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-3-5-9(2,8-11)14-6-4-7-15-10(12)13/h8H,3-7H2,1-2H3
InChIKeyGAYZQQKMYKKAOW-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.36
Rot. Bonds9

About 3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate

3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate (PubChem CID 166762613) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate.

Molecular Properties

Compound Name3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate
PubChem CID166762613
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate
SMILESCCCC(C)(C=O)OCCCO[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-3-5-9(2,8-11)14-6-4-7-15-10(12)13/h8H,3-7H2,1-2H3
InChIKeyGAYZQQKMYKKAOW-UHFFFAOYSA-N
XLogP1.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

6,6-dimethylheptyl nitrate
CID 58979754
(3-methyl-1-nitrooxyhexan-3-yl) nitrate
CID 122197527
phosphane;tetradecyl nitrate
CID 174825024
2-methylbutan-2-yl nitrate;pentyl nitrate
CID 174452013
6-methoxyhexyl nitrate
CID 25193534
(4-carbamoyl-4-ethylhexyl) nitrate
CID 87323993
(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462
1,1,4-trinitrooxybutyl nitrate
CID 18541946
5-nitrooxypentyl formate
CID 142971744
3-nitrooxypropyl heptanoate
CID 143381439
bis(3-nitrooxypropyl) (E)-but-2-enedioate
CID 150060929
dibutoxy(oxo)azanium;2-methyl-2-nitropropane
CID 87328716

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate?
The IUPAC name of 3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate (CID 166762613) is 3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate.
What is the SMILES notation for 3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate?
The canonical SMILES for 3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate is CCCC(C)(C=O)OCCCO[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate?
The InChIKey is GAYZQQKMYKKAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-3-5-9(2,8-11)14-6-4-7-15-10(12)13/h8H,3-7H2,1-2H3.
What are the key properties of 3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate?
3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate has a molecular weight of 219.24 g/mol, XLogP of 1.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate is sourced from PubChem (CID 166762613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).