(5,5-dimethyl-2-oxohexoxy)methyl nitrate

C9H17NO5 — CID 58859464

IUPAC(5,5-dimethyl-2-oxohexoxy)methyl nitrate
SMILESCC(C)(C)CCC(=O)COCO[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-9(2,3)5-4-8(11)6-14-7-15-10(12)13/h4-7H2,1-3H3
InChIKeyJAIWOUPTURWKEW-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.56
Rot. Bonds7

About (5,5-dimethyl-2-oxohexoxy)methyl nitrate

(5,5-dimethyl-2-oxohexoxy)methyl nitrate (PubChem CID 58859464) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxohexoxy)methyl nitrate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxohexoxy)methyl nitrate
PubChem CID58859464
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(5,5-dimethyl-2-oxohexoxy)methyl nitrate
SMILESCC(C)(C)CCC(=O)COCO[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-9(2,3)5-4-8(11)6-14-7-15-10(12)13/h4-7H2,1-3H3
InChIKeyJAIWOUPTURWKEW-UHFFFAOYSA-N
XLogP1.56
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-oxohexoxy)methyl nitrate?
The IUPAC name of (5,5-dimethyl-2-oxohexoxy)methyl nitrate (CID 58859464) is (5,5-dimethyl-2-oxohexoxy)methyl nitrate.
What is the SMILES notation for (5,5-dimethyl-2-oxohexoxy)methyl nitrate?
The canonical SMILES for (5,5-dimethyl-2-oxohexoxy)methyl nitrate is CC(C)(C)CCC(=O)COCO[N+](=O)[O-].
What is the InChIKey of (5,5-dimethyl-2-oxohexoxy)methyl nitrate?
The InChIKey is JAIWOUPTURWKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-9(2,3)5-4-8(11)6-14-7-15-10(12)13/h4-7H2,1-3H3.
What are the key properties of (5,5-dimethyl-2-oxohexoxy)methyl nitrate?
(5,5-dimethyl-2-oxohexoxy)methyl nitrate has a molecular weight of 219.24 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxohexoxy)methyl nitrate is sourced from PubChem (CID 58859464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).