2-(1-hydroxybutyl)oxolane-3,4-diol

C8H16O4 — CID 123496613

IUPAC2-(1-hydroxybutyl)oxolane-3,4-diol
SMILESCCCC(O)C1OCC(O)C1O
InChIInChI=1S/C8H16O4/c1-2-3-5(9)8-7(11)6(10)4-12-8/h5-11H,2-4H2,1H3
InChIKeyPKLOKMFGPFYDQW-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.73
Rot. Bonds3

About 2-(1-hydroxybutyl)oxolane-3,4-diol

2-(1-hydroxybutyl)oxolane-3,4-diol (PubChem CID 123496613) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-(1-hydroxybutyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(1-hydroxybutyl)oxolane-3,4-diol
PubChem CID123496613
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name2-(1-hydroxybutyl)oxolane-3,4-diol
SMILESCCCC(O)C1OCC(O)C1O
InChIInChI=1S/C8H16O4/c1-2-3-5(9)8-7(11)6(10)4-12-8/h5-11H,2-4H2,1H3
InChIKeyPKLOKMFGPFYDQW-UHFFFAOYSA-N
XLogP-0.73
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 11073753
(3S)-2-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol
CID 67951819
(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol
CID 70483403
2-(1-hydroxy-2-octan-2-yloxyethyl)oxolane-3,4-diol
CID 129073600
(2S,3R,4S)-2-[(1R)-1-hydroxyethyl]oxolane-3,4-diol
CID 18667402
ethyl (2R)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 10856641
octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)
CID 173187500
[(2R)-2-[(2R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] acetate
CID 118147027
(2S,3S,4R)-2-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]oxolane-3,4-diol
CID 100996895
(2S,3S,4R)-2-[1,2-dihydroxy-2-[(2S,3S,4R)-3,4,5-trihydroxyoxan-2-yl]ethyl]oxane-3,4,5-triol
CID 57168192
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-(1,2-dihydroxyethyl)oxolane-3,4-diol;2-(hydroxymethyl)oxane-3,4,5-triol
CID 158823140
(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
CID 70482325

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutyl)oxolane-3,4-diol?
The IUPAC name of 2-(1-hydroxybutyl)oxolane-3,4-diol (CID 123496613) is 2-(1-hydroxybutyl)oxolane-3,4-diol.
What is the SMILES notation for 2-(1-hydroxybutyl)oxolane-3,4-diol?
The canonical SMILES for 2-(1-hydroxybutyl)oxolane-3,4-diol is CCCC(O)C1OCC(O)C1O.
What is the InChIKey of 2-(1-hydroxybutyl)oxolane-3,4-diol?
The InChIKey is PKLOKMFGPFYDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-2-3-5(9)8-7(11)6(10)4-12-8/h5-11H,2-4H2,1H3.
What are the key properties of 2-(1-hydroxybutyl)oxolane-3,4-diol?
2-(1-hydroxybutyl)oxolane-3,4-diol has a molecular weight of 176.21 g/mol, XLogP of -0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutyl)oxolane-3,4-diol is sourced from PubChem (CID 123496613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).