pentane-1,5-diol

C5H12O2 — CID 8105

IUPACpentane-1,5-diol
SMILESOCCCCCO
InChIInChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyALQSHHUCVQOPAS-UHFFFAOYSA-N
MW104.15 g/mol
LogP0.14
Rot. Bonds4

About pentane-1,5-diol

pentane-1,5-diol (PubChem CID 8105) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is pentane-1,5-diol.

Molecular Properties

Compound Namepentane-1,5-diol
PubChem CID8105
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Namepentane-1,5-diol
SMILESOCCCCCO
InChIInChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyALQSHHUCVQOPAS-UHFFFAOYSA-N
XLogP0.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Pentanol
CID 6276
1,6-Hexanediol
CID 12374
5-Methoxypentan-1-ol
CID 20931
1,3,5-Pentanetriol
CID 554363
Amyl alcohol-1-13C
CID 12225307
(~2~H_11_)Pentan-1-ol
CID 16213511
d2-Pentanol
CID 12225306
5-Pentantriol
CID 22665040
5-Deuteriopentan-1-ol
CID 58290914
Pentanol-water
CID 87853654
3-Fluoropentane-1,5-diol
CID 87530294
1-Fluoropentane-1,5-diol
CID 87793536

Frequently Asked Questions

What is the IUPAC name of pentane-1,5-diol?
The IUPAC name of pentane-1,5-diol (CID 8105) is pentane-1,5-diol.
What is the SMILES notation for pentane-1,5-diol?
The canonical SMILES for pentane-1,5-diol is OCCCCCO.
What is the InChIKey of pentane-1,5-diol?
The InChIKey is ALQSHHUCVQOPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2.
What are the key properties of pentane-1,5-diol?
pentane-1,5-diol has a molecular weight of 104.15 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,5-diol is sourced from PubChem (CID 8105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).