1-(1,3,5-trioxan-2-yl)butane-1,4-diol

C7H14O5 — CID 57031981

IUPAC1-(1,3,5-trioxan-2-yl)butane-1,4-diol
SMILESOCCCC(O)C1OCOCO1
InChIInChI=1S/C7H14O5/c8-3-1-2-6(9)7-11-4-10-5-12-7/h6-9H,1-5H2
InChIKeySMKSZPIICVRNAW-UHFFFAOYSA-N
MW178.18 g/mol
LogP-0.58
Rot. Bonds4

About 1-(1,3,5-trioxan-2-yl)butane-1,4-diol

1-(1,3,5-trioxan-2-yl)butane-1,4-diol (PubChem CID 57031981) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 1-(1,3,5-trioxan-2-yl)butane-1,4-diol.

Molecular Properties

Compound Name1-(1,3,5-trioxan-2-yl)butane-1,4-diol
PubChem CID57031981
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name1-(1,3,5-trioxan-2-yl)butane-1,4-diol
SMILESOCCCC(O)C1OCOCO1
InChIInChI=1S/C7H14O5/c8-3-1-2-6(9)7-11-4-10-5-12-7/h6-9H,1-5H2
InChIKeySMKSZPIICVRNAW-UHFFFAOYSA-N
XLogP-0.58
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-dioxolan-2-yl)heptane-1,7-diol
CID 134273656
butane-1,4-diol;1,3,5-trioxane
CID 67848634
2-(1,3,5-trioxan-2-yl)ethanol
CID 174284097
1-(dioxiran-3-yl)heptan-1-ol
CID 141086578
1-cyclohexylheptane-1,7-diol
CID 67923944
1-cyclohexyldodecane-1,12-diol
CID 11161921
(1S,4S)-1,4-bis[(2S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]butane-1,4-diol
CID 25228527
(1R)-1-(dioxiran-3-yl)ethane-1,2-diol
CID 57339130
4-(oxetan-2-yl)hexan-1-ol
CID 68993570
(1R)-1-[(2S,5R)-5-[(1S)-1-hydroxypentyl]oxolan-2-yl]pentan-1-ol
CID 101238341
1-(4-hydroxy-1,3-dioxolan-2-yl)ethane-1,2-diol
CID 143713808
hexane-1,2,3,6-tetrol
CID 5209802

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trioxan-2-yl)butane-1,4-diol?
The IUPAC name of 1-(1,3,5-trioxan-2-yl)butane-1,4-diol (CID 57031981) is 1-(1,3,5-trioxan-2-yl)butane-1,4-diol.
What is the SMILES notation for 1-(1,3,5-trioxan-2-yl)butane-1,4-diol?
The canonical SMILES for 1-(1,3,5-trioxan-2-yl)butane-1,4-diol is OCCCC(O)C1OCOCO1.
What is the InChIKey of 1-(1,3,5-trioxan-2-yl)butane-1,4-diol?
The InChIKey is SMKSZPIICVRNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c8-3-1-2-6(9)7-11-4-10-5-12-7/h6-9H,1-5H2.
What are the key properties of 1-(1,3,5-trioxan-2-yl)butane-1,4-diol?
1-(1,3,5-trioxan-2-yl)butane-1,4-diol has a molecular weight of 178.18 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trioxan-2-yl)butane-1,4-diol is sourced from PubChem (CID 57031981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).