4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one

C6H10O4 — CID 14151264

IUPAC4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one
SMILESCC1(CO)CCOC(=O)O1
InChIInChI=1S/C6H10O4/c1-6(4-7)2-3-9-5(8)10-6/h7H,2-4H2,1H3
InChIKeyXCWONLNIBLUVMF-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.29
Rot. Bonds1

About 4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one

4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one (PubChem CID 14151264) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one
PubChem CID14151264
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one
SMILESCC1(CO)CCOC(=O)O1
InChIInChI=1S/C6H10O4/c1-6(4-7)2-3-9-5(8)10-6/h7H,2-4H2,1H3
InChIKeyXCWONLNIBLUVMF-UHFFFAOYSA-N
XLogP0.29
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 ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one?
The IUPAC name of 4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one (CID 14151264) is 4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one?
The canonical SMILES for 4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one is CC1(CO)CCOC(=O)O1.
What is the InChIKey of 4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one?
The InChIKey is XCWONLNIBLUVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-6(4-7)2-3-9-5(8)10-6/h7H,2-4H2,1H3.
What are the key properties of 4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one?
4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one has a molecular weight of 146.14 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-4-methyl-1,3-dioxan-2-one is sourced from PubChem (CID 14151264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).