[4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)

C14H30N2O9 — CID 88696052

IUPAC[4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)
SMILESCCCCC1CC(CO)OC1(CO)CCCC.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C14H28O3.2HNO3/c1-3-5-7-12-9-13(10-15)17-14(12,11-16)8-6-4-2;2*2-1(3)4/h12-13,15-16H,3-11H2,1-2H3;2*(H,2,3,4)
InChIKeyBJLWTUMHPNOULD-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.80
Rot. Bonds8

About [4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)

[4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) (PubChem CID 88696052) has the molecular formula C14H30N2O9 and a molecular weight of 370.40 g/mol. Its IUPAC name is [4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid).

Molecular Properties

Compound Name[4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)
PubChem CID88696052
Molecular FormulaC14H30N2O9
Molecular Weight370.40 g/mol
Exact Mass370.20
IUPAC Name[4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)
SMILESCCCCC1CC(CO)OC1(CO)CCCC.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C14H28O3.2HNO3/c1-3-5-7-12-9-13(10-15)17-14(12,11-16)8-6-4-2;2*2-1(3)4/h12-13,15-16H,3-11H2,1-2H3;2*(H,2,3,4)
InChIKeyBJLWTUMHPNOULD-UHFFFAOYSA-N
XLogP1.80
TPSA176.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.80
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 [4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
The IUPAC name of [4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) (CID 88696052) is [4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid).
What is the SMILES notation for [4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
The canonical SMILES for [4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) is CCCCC1CC(CO)OC1(CO)CCCC.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of [4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
The InChIKey is BJLWTUMHPNOULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3.2HNO3/c1-3-5-7-12-9-13(10-15)17-14(12,11-16)8-6-4-2;2*2-1(3)4/h12-13,15-16H,3-11H2,1-2H3;2*(H,2,3,4).
What are the key properties of [4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
[4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) has a molecular weight of 370.40 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dibutyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) is sourced from PubChem (CID 88696052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).