2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)

C6H17N3O12 — CID 173418102

IUPAC2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)
SMILESO=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCCC(CO)CO
InChIInChI=1S/C6H14O3.3HNO3/c7-3-1-2-6(4-8)5-9;3*2-1(3)4/h6-9H,1-5H2;3*(H,2,3,4)
InChIKeyKLNGKFIMWJYEPL-UHFFFAOYSA-N
MW323.21 g/mol
LogP-1.68
Rot. Bonds5

About 2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)

2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid) (PubChem CID 173418102) has the molecular formula C6H17N3O12 and a molecular weight of 323.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid).

Molecular Properties

Compound Name2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)
PubChem CID173418102
Molecular FormulaC6H17N3O12
Molecular Weight323.21 g/mol
Exact Mass323.08
IUPAC Name2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)
SMILESO=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCCC(CO)CO
InChIInChI=1S/C6H14O3.3HNO3/c7-3-1-2-6(4-8)5-9;3*2-1(3)4/h6-9H,1-5H2;3*(H,2,3,4)
InChIKeyKLNGKFIMWJYEPL-UHFFFAOYSA-N
XLogP-1.68
TPSA250.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.21
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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Related Compounds

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CID 87107747
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acetic acid;2-(hydroxymethyl)dodecane-1,12-diol
CID 173409455
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)pentane-1,5-diol;propane-1,2,3-triol
CID 174840127
2-aminoethanol;bis(nitric acid)
CID 22257240
3-amino-3-chloropropan-1-ol;nitric acid
CID 173398674
ethene;tris(nitric acid);propane-1,2,3-triol
CID 173206500
(2S)-2-bromopropan-1-ol;nitric acid
CID 71377270
1,3-dihydroxypropan-2-yl nitrate;nitric acid
CID 174772297
2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)
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CID 14985208

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)?
The IUPAC name of 2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid) (CID 173418102) is 2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid).
What is the SMILES notation for 2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)?
The canonical SMILES for 2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid) is O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCCC(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)?
The InChIKey is KLNGKFIMWJYEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.3HNO3/c7-3-1-2-6(4-8)5-9;3*2-1(3)4/h6-9H,1-5H2;3*(H,2,3,4).
What are the key properties of 2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)?
2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid) has a molecular weight of 323.21 g/mol, XLogP of -1.68, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid) is sourced from PubChem (CID 173418102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).