3-methyl-5-methylidene-1,4-dioxan-2-one

C6H8O3 — CID 123598720

IUPAC3-methyl-5-methylidene-1,4-dioxan-2-one
SMILESC=C1COC(=O)C(C)O1
InChIInChI=1S/C6H8O3/c1-4-3-8-6(7)5(2)9-4/h5H,1,3H2,2H3
InChIKeySDVXFWJSTWKOCH-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.46
Rot. Bonds

About 3-methyl-5-methylidene-1,4-dioxan-2-one

3-methyl-5-methylidene-1,4-dioxan-2-one (PubChem CID 123598720) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-methyl-5-methylidene-1,4-dioxan-2-one.

Molecular Properties

Compound Name3-methyl-5-methylidene-1,4-dioxan-2-one
PubChem CID123598720
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-methyl-5-methylidene-1,4-dioxan-2-one
SMILESC=C1COC(=O)C(C)O1
InChIInChI=1S/C6H8O3/c1-4-3-8-6(7)5(2)9-4/h5H,1,3H2,2H3
InChIKeySDVXFWJSTWKOCH-UHFFFAOYSA-N
XLogP0.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
(7S,7aR)-7-methyl-4-methylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 90443773
(7R)-7-methyl-1,4-dioxepane-2,5-dione
CID 102007605
3-methyl-1,4-oxathiane-2,5-dione
CID 171383827
6-methyl-1,4-dioxane-2,3,5-trione
CID 87163287
3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid
CID 68522917
8-methyl-4-methylidene-2-oxaspiro[4.5]decan-1-one
CID 102244727
3,4-dimethyloxan-2-one
CID 13200721

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylidene-1,4-dioxan-2-one?
The IUPAC name of 3-methyl-5-methylidene-1,4-dioxan-2-one (CID 123598720) is 3-methyl-5-methylidene-1,4-dioxan-2-one.
What is the SMILES notation for 3-methyl-5-methylidene-1,4-dioxan-2-one?
The canonical SMILES for 3-methyl-5-methylidene-1,4-dioxan-2-one is C=C1COC(=O)C(C)O1.
What is the InChIKey of 3-methyl-5-methylidene-1,4-dioxan-2-one?
The InChIKey is SDVXFWJSTWKOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4-3-8-6(7)5(2)9-4/h5H,1,3H2,2H3.
What are the key properties of 3-methyl-5-methylidene-1,4-dioxan-2-one?
3-methyl-5-methylidene-1,4-dioxan-2-one has a molecular weight of 128.13 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylidene-1,4-dioxan-2-one is sourced from PubChem (CID 123598720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).