pentane-1,1,5-triol

C5H12O3 — CID 22665040

IUPACpentane-1,1,5-triol
SMILESOCCCCC(O)O
InChIInChI=1S/C5H12O3/c6-4-2-1-3-5(7)8/h5-8H,1-4H2
InChIKeyUZBAKJRMBOPILK-UHFFFAOYSA-N
MW120.15 g/mol
LogP-0.54
Rot. Bonds4

About pentane-1,1,5-triol

pentane-1,1,5-triol (PubChem CID 22665040) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is pentane-1,1,5-triol.

Molecular Properties

Compound Namepentane-1,1,5-triol
PubChem CID22665040
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Namepentane-1,1,5-triol
SMILESOCCCCC(O)O
InChIInChI=1S/C5H12O3/c6-4-2-1-3-5(7)8/h5-8H,1-4H2
InChIKeyUZBAKJRMBOPILK-UHFFFAOYSA-N
XLogP-0.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-Pentanediol
CID 8105
Hexanediol
CID 147023
Pentane-1,1-diol
CID 17775877
Pentane-1,1,5,5-tetraol
CID 208876
6-Hexanetriol
CID 14008254
1-Hydroxypentyl hydroperoxide
CID 15139992
Methoxypentanol
CID 20505770
5-Pentahydroxypentane
CID 129846380
5-Fluoropentane-1,1-diol
CID 88520230
3-Fluoropentane-1,1-diol
CID 123757289
5,5-Dihydroxypentyl hypofluorite
CID 163730225
2,3,5-Trifluoropentane-1,1-diol
CID 166745230

Frequently Asked Questions

What is the IUPAC name of pentane-1,1,5-triol?
The IUPAC name of pentane-1,1,5-triol (CID 22665040) is pentane-1,1,5-triol.
What is the SMILES notation for pentane-1,1,5-triol?
The canonical SMILES for pentane-1,1,5-triol is OCCCCC(O)O.
What is the InChIKey of pentane-1,1,5-triol?
The InChIKey is UZBAKJRMBOPILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3/c6-4-2-1-3-5(7)8/h5-8H,1-4H2.
What are the key properties of pentane-1,1,5-triol?
pentane-1,1,5-triol has a molecular weight of 120.15 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,1,5-triol is sourced from PubChem (CID 22665040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).