[5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)

C8H18N2O9 — CID 88696573

IUPAC[5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)
SMILESCCC1(CO)CCC(CO)O1.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C8H16O3.2HNO3/c1-2-8(6-10)4-3-7(5-9)11-8;2*2-1(3)4/h7,9-10H,2-6H2,1H3;2*(H,2,3,4)
InChIKeyBXFRHQNTILJRQZ-UHFFFAOYSA-N
MW286.24 g/mol
LogP-0.40
Rot. Bonds3

About [5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)

[5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) (PubChem CID 88696573) has the molecular formula C8H18N2O9 and a molecular weight of 286.24 g/mol. Its IUPAC name is [5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid).

Molecular Properties

Compound Name[5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)
PubChem CID88696573
Molecular FormulaC8H18N2O9
Molecular Weight286.24 g/mol
Exact Mass286.10
IUPAC Name[5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)
SMILESCCC1(CO)CCC(CO)O1.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C8H16O3.2HNO3/c1-2-8(6-10)4-3-7(5-9)11-8;2*2-1(3)4/h7,9-10H,2-6H2,1H3;2*(H,2,3,4)
InChIKeyBXFRHQNTILJRQZ-UHFFFAOYSA-N
XLogP-0.40
TPSA176.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
The IUPAC name of [5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) (CID 88696573) is [5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid).
What is the SMILES notation for [5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
The canonical SMILES for [5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) is CCC1(CO)CCC(CO)O1.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of [5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
The InChIKey is BXFRHQNTILJRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3.2HNO3/c1-2-8(6-10)4-3-7(5-9)11-8;2*2-1(3)4/h7,9-10H,2-6H2,1H3;2*(H,2,3,4).
What are the key properties of [5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
[5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) has a molecular weight of 286.24 g/mol, XLogP of -0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) is sourced from PubChem (CID 88696573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).