1-(oxan-2-yl)propane-1,3-diol

C8H16O3 — CID 57060644

IUPAC1-(oxan-2-yl)propane-1,3-diol
SMILESOCCC(O)C1CCCCO1
InChIInChI=1S/C8H16O3/c9-5-4-7(10)8-3-1-2-6-11-8/h7-10H,1-6H2
InChIKeyUXVUXXKKXGNKEA-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.30
Rot. Bonds3

About 1-(oxan-2-yl)propane-1,3-diol

1-(oxan-2-yl)propane-1,3-diol (PubChem CID 57060644) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 1-(oxan-2-yl)propane-1,3-diol.

Molecular Properties

Compound Name1-(oxan-2-yl)propane-1,3-diol
PubChem CID57060644
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name1-(oxan-2-yl)propane-1,3-diol
SMILESOCCC(O)C1CCCCO1
InChIInChI=1S/C8H16O3/c9-5-4-7(10)8-3-1-2-6-11-8/h7-10H,1-6H2
InChIKeyUXVUXXKKXGNKEA-UHFFFAOYSA-N
XLogP0.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxolan-2-yl)propane-1,3-diol
CID 119055061
3-iodo-1-(oxan-2-yl)propan-1-ol
CID 57165332
bis(oxan-2-yl)methanol
CID 173021788
1,3-bis(oxan-2-yl)butan-1-ol
CID 173130770
4-[3-hydroxy-3-(oxan-2-yl)propyl]phenol
CID 57039358
1-(oxolan-2-yl)pent-4-en-1-ol
CID 10511102
(1S)-1-[(2R)-oxolan-2-yl]hexan-1-ol
CID 10997513
(1S)-1-(oxolan-2-yl)propan-1-ol
CID 67355523
(1R)-1-[(2S)-oxolan-2-yl]propan-1-ol
CID 67355521
(1R)-1-[(2R)-oxolan-2-yl]tridecan-1-ol
CID 11086843
1-(oxolan-2-yl)heptan-1-ol
CID 65331076
(2S)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 102227489

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)propane-1,3-diol?
The IUPAC name of 1-(oxan-2-yl)propane-1,3-diol (CID 57060644) is 1-(oxan-2-yl)propane-1,3-diol.
What is the SMILES notation for 1-(oxan-2-yl)propane-1,3-diol?
The canonical SMILES for 1-(oxan-2-yl)propane-1,3-diol is OCCC(O)C1CCCCO1.
What is the InChIKey of 1-(oxan-2-yl)propane-1,3-diol?
The InChIKey is UXVUXXKKXGNKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c9-5-4-7(10)8-3-1-2-6-11-8/h7-10H,1-6H2.
What are the key properties of 1-(oxan-2-yl)propane-1,3-diol?
1-(oxan-2-yl)propane-1,3-diol has a molecular weight of 160.21 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)propane-1,3-diol is sourced from PubChem (CID 57060644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).