acetic acid;2,6-dimethyl-1,3-dioxan-4-ol

C8H16O5 — CID 53446805

IUPACacetic acid;2,6-dimethyl-1,3-dioxan-4-ol
SMILESCC(=O)O.CC1CC(O)OC(C)O1
InChIInChI=1S/C6H12O3.C2H4O2/c1-4-3-6(7)9-5(2)8-4;1-2(3)4/h4-7H,3H2,1-2H3;1H3,(H,3,4)
InChIKeyQLJKHMWGZIQJOW-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.57
Rot. Bonds

About acetic acid;2,6-dimethyl-1,3-dioxan-4-ol

acetic acid;2,6-dimethyl-1,3-dioxan-4-ol (PubChem CID 53446805) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is acetic acid;2,6-dimethyl-1,3-dioxan-4-ol.

Molecular Properties

Compound Nameacetic acid;2,6-dimethyl-1,3-dioxan-4-ol
PubChem CID53446805
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Nameacetic acid;2,6-dimethyl-1,3-dioxan-4-ol
SMILESCC(=O)O.CC1CC(O)OC(C)O1
InChIInChI=1S/C6H12O3.C2H4O2/c1-4-3-6(7)9-5(2)8-4;1-2(3)4/h4-7H,3H2,1-2H3;1H3,(H,3,4)
InChIKeyQLJKHMWGZIQJOW-UHFFFAOYSA-N
XLogP0.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2,6-dimethyl-1,3-dioxan-4-ol?
The IUPAC name of acetic acid;2,6-dimethyl-1,3-dioxan-4-ol (CID 53446805) is acetic acid;2,6-dimethyl-1,3-dioxan-4-ol.
What is the SMILES notation for acetic acid;2,6-dimethyl-1,3-dioxan-4-ol?
The canonical SMILES for acetic acid;2,6-dimethyl-1,3-dioxan-4-ol is CC(=O)O.CC1CC(O)OC(C)O1.
What is the InChIKey of acetic acid;2,6-dimethyl-1,3-dioxan-4-ol?
The InChIKey is QLJKHMWGZIQJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C2H4O2/c1-4-3-6(7)9-5(2)8-4;1-2(3)4/h4-7H,3H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,6-dimethyl-1,3-dioxan-4-ol?
acetic acid;2,6-dimethyl-1,3-dioxan-4-ol has a molecular weight of 192.21 g/mol, XLogP of 0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,6-dimethyl-1,3-dioxan-4-ol is sourced from PubChem (CID 53446805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).