5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one

C6H10O4 — CID 14071553

IUPAC5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one
SMILESCC1(CO)COC(=O)OC1
InChIInChI=1S/C6H10O4/c1-6(2-7)3-9-5(8)10-4-6/h7H,2-4H2,1H3
InChIKeyPLUWZRLTLOFZTP-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.15
Rot. Bonds1

About 5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one

5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one (PubChem CID 14071553) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one
PubChem CID14071553
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one
SMILESCC1(CO)COC(=O)OC1
InChIInChI=1S/C6H10O4/c1-6(2-7)3-9-5(8)10-4-6/h7H,2-4H2,1H3
InChIKeyPLUWZRLTLOFZTP-UHFFFAOYSA-N
XLogP0.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one?
The IUPAC name of 5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one (CID 14071553) is 5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one?
The canonical SMILES for 5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one is CC1(CO)COC(=O)OC1.
What is the InChIKey of 5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one?
The InChIKey is PLUWZRLTLOFZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-6(2-7)3-9-5(8)10-4-6/h7H,2-4H2,1H3.
What are the key properties of 5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one?
5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one has a molecular weight of 146.14 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-one is sourced from PubChem (CID 14071553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).