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

C18H38N2O9 — CID 88696625

IUPAC[4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)
SMILESCCCCCCCCCCCCC1CC(CO)OC1CO.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C18H36O3.2HNO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-17(14-19)21-18(16)15-20;2*2-1(3)4/h16-20H,2-15H2,1H3;2*(H,2,3,4)
InChIKeyYQPSWHXEAUIWQV-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.36
Rot. Bonds13

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

[4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) (PubChem CID 88696625) has the molecular formula C18H38N2O9 and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid).

Molecular Properties

Compound Name[4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)
PubChem CID88696625
Molecular FormulaC18H38N2O9
Molecular Weight426.51 g/mol
Exact Mass426.26
IUPAC Name[4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)
SMILESCCCCCCCCCCCCC1CC(CO)OC1CO.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C18H36O3.2HNO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-17(14-19)21-18(16)15-20;2*2-1(3)4/h16-20H,2-15H2,1H3;2*(H,2,3,4)
InChIKeyYQPSWHXEAUIWQV-UHFFFAOYSA-N
XLogP3.36
TPSA176.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
The IUPAC name of [4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) (CID 88696625) is [4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid).
What is the SMILES notation for [4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
The canonical SMILES for [4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) is CCCCCCCCCCCCC1CC(CO)OC1CO.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of [4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
The InChIKey is YQPSWHXEAUIWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.2HNO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-17(14-19)21-18(16)15-20;2*2-1(3)4/h16-20H,2-15H2,1H3;2*(H,2,3,4).
What are the key properties of [4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid)?
[4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) has a molecular weight of 426.51 g/mol, XLogP of 3.36, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-dodecyl-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(nitric acid) is sourced from PubChem (CID 88696625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).