3-(1-hydroxyethyl)dioxan-3-ol

C6H12O4 — CID 18615687

IUPAC3-(1-hydroxyethyl)dioxan-3-ol
SMILESCC(O)C1(O)CCCOO1
InChIInChI=1S/C6H12O4/c1-5(7)6(8)3-2-4-9-10-6/h5,7-8H,2-4H2,1H3
InChIKeyKHNIKKSELBYOHQ-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.20
Rot. Bonds1

About 3-(1-hydroxyethyl)dioxan-3-ol

3-(1-hydroxyethyl)dioxan-3-ol (PubChem CID 18615687) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)dioxan-3-ol.

Molecular Properties

Compound Name3-(1-hydroxyethyl)dioxan-3-ol
PubChem CID18615687
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name3-(1-hydroxyethyl)dioxan-3-ol
SMILESCC(O)C1(O)CCCOO1
InChIInChI=1S/C6H12O4/c1-5(7)6(8)3-2-4-9-10-6/h5,7-8H,2-4H2,1H3
InChIKeyKHNIKKSELBYOHQ-UHFFFAOYSA-N
XLogP-0.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)dioxan-3-ol?
The IUPAC name of 3-(1-hydroxyethyl)dioxan-3-ol (CID 18615687) is 3-(1-hydroxyethyl)dioxan-3-ol.
What is the SMILES notation for 3-(1-hydroxyethyl)dioxan-3-ol?
The canonical SMILES for 3-(1-hydroxyethyl)dioxan-3-ol is CC(O)C1(O)CCCOO1.
What is the InChIKey of 3-(1-hydroxyethyl)dioxan-3-ol?
The InChIKey is KHNIKKSELBYOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-5(7)6(8)3-2-4-9-10-6/h5,7-8H,2-4H2,1H3.
What are the key properties of 3-(1-hydroxyethyl)dioxan-3-ol?
3-(1-hydroxyethyl)dioxan-3-ol has a molecular weight of 148.16 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)dioxan-3-ol is sourced from PubChem (CID 18615687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).