5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol

C7H14O4 — CID 55250353

IUPAC5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol
SMILESCCC1(CO)COC(O)OC1
InChIInChI=1S/C7H14O4/c1-2-7(3-8)4-10-6(9)11-5-7/h6,8-9H,2-5H2,1H3
InChIKeySSVKSBARIOWCPG-UHFFFAOYSA-N
MW162.19 g/mol
LogP-0.30
Rot. Bonds2

About 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol

5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol (PubChem CID 55250353) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol.

Molecular Properties

Compound Name5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol
PubChem CID55250353
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Name5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol
SMILESCCC1(CO)COC(O)OC1
InChIInChI=1S/C7H14O4/c1-2-7(3-8)4-10-6(9)11-5-7/h6,8-9H,2-5H2,1H3
InChIKeySSVKSBARIOWCPG-UHFFFAOYSA-N
XLogP-0.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol?
The IUPAC name of 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol (CID 55250353) is 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol.
What is the SMILES notation for 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol?
The canonical SMILES for 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol is CCC1(CO)COC(O)OC1.
What is the InChIKey of 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol?
The InChIKey is SSVKSBARIOWCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-2-7(3-8)4-10-6(9)11-5-7/h6,8-9H,2-5H2,1H3.
What are the key properties of 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol?
5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol has a molecular weight of 162.19 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-ol is sourced from PubChem (CID 55250353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).