2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione

C9H12O4 — CID 12659536

IUPAC2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione
SMILESCCC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H12O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h5H,4H2,1-3H3
InChIKeyGJLRBXHMPBPGER-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.16
Rot. Bonds1

About 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione

2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione (PubChem CID 12659536) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione
PubChem CID12659536
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione
SMILESCCC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H12O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h5H,4H2,1-3H3
InChIKeyGJLRBXHMPBPGER-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione
CID 56666523
5-(1-Hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54706178
2,2-Dimethyl-5-(1-methylethylidene)-1,3-dioxane-4,6-dione
CID 75218
5-Cyclopentylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 536795
5-Ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10975904
Methyl 5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-carboxylate
CID 11052068
1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(2-methylpropylidene)-
CID 10899597
5-(1-Isopentylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 13805817
5-(1-Hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54706177
2,2-Dimethyl-4,6-dioxo-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylene-1,3-di-oxane
CID 90700356
Ditert-butyl 2-propylidenepropanedioate
CID 102578058
2,2-Dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium
CID 134832258

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione (CID 12659536) is 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione is CCC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione?
The InChIKey is GJLRBXHMPBPGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h5H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione has a molecular weight of 184.19 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-propylidene-1,3-dioxane-4,6-dione is sourced from PubChem (CID 12659536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).