pentane-1,1,1,3-tetrol

C5H12O4 — CID 176711420

IUPACpentane-1,1,1,3-tetrol
SMILESCCC(O)CC(O)(O)O
InChIInChI=1S/C5H12O4/c1-2-4(6)3-5(7,8)9/h4,6-9H,2-3H2,1H3
InChIKeyJXWDZKAUKKRFHG-UHFFFAOYSA-N
MW136.15 g/mol
LogP-1.22
Rot. Bonds3

About pentane-1,1,1,3-tetrol

pentane-1,1,1,3-tetrol (PubChem CID 176711420) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is pentane-1,1,1,3-tetrol.

Molecular Properties

Compound Namepentane-1,1,1,3-tetrol
PubChem CID176711420
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Namepentane-1,1,1,3-tetrol
SMILESCCC(O)CC(O)(O)O
InChIInChI=1S/C5H12O4/c1-2-4(6)3-5(7,8)9/h4,6-9H,2-3H2,1H3
InChIKeyJXWDZKAUKKRFHG-UHFFFAOYSA-N
XLogP-1.22
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Butanediol
CID 7896
(+)-1,3-Butanediol
CID 446973
(-)-1,3-Butanediol
CID 637497
2,4-Pentanediol
CID 12262
1-Deoxypentitol
CID 270738
1,3-Pentanediol
CID 151085
1,3-Hexanediol
CID 210704
2,4-Hexanediol
CID 140595
2,4-pentanediol, (R*,S*)-
CID 6950199
1,3,5-Pentanetriol
CID 554363
Pentane-1,4-diol
CID 79083
2,4-Pentanediol, (-)-
CID 2723683

Frequently Asked Questions

What is the IUPAC name of pentane-1,1,1,3-tetrol?
The IUPAC name of pentane-1,1,1,3-tetrol (CID 176711420) is pentane-1,1,1,3-tetrol.
What is the SMILES notation for pentane-1,1,1,3-tetrol?
The canonical SMILES for pentane-1,1,1,3-tetrol is CCC(O)CC(O)(O)O.
What is the InChIKey of pentane-1,1,1,3-tetrol?
The InChIKey is JXWDZKAUKKRFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c1-2-4(6)3-5(7,8)9/h4,6-9H,2-3H2,1H3.
What are the key properties of pentane-1,1,1,3-tetrol?
pentane-1,1,1,3-tetrol has a molecular weight of 136.15 g/mol, XLogP of -1.22, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,1,1,3-tetrol is sourced from PubChem (CID 176711420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).