3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol

C8H16O4 — CID 67739653

IUPAC3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol
SMILESCC1COCC(CC(O)CO)O1
InChIInChI=1S/C8H16O4/c1-6-4-11-5-8(12-6)2-7(10)3-9/h6-10H,2-5H2,1H3
InChIKeyVJIRKTNWXMJOGR-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.47
Rot. Bonds3

About 3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol

3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol (PubChem CID 67739653) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol
PubChem CID67739653
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol
SMILESCC1COCC(CC(O)CO)O1
InChIInChI=1S/C8H16O4/c1-6-4-11-5-8(12-6)2-7(10)3-9/h6-10H,2-5H2,1H3
InChIKeyVJIRKTNWXMJOGR-UHFFFAOYSA-N
XLogP-0.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol?
The IUPAC name of 3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol (CID 67739653) is 3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol.
What is the SMILES notation for 3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol?
The canonical SMILES for 3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol is CC1COCC(CC(O)CO)O1.
What is the InChIKey of 3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol?
The InChIKey is VJIRKTNWXMJOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6-4-11-5-8(12-6)2-7(10)3-9/h6-10H,2-5H2,1H3.
What are the key properties of 3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol?
3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol has a molecular weight of 176.21 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,4-dioxan-2-yl)propane-1,2-diol is sourced from PubChem (CID 67739653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).