2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one

C9H12O4 — CID 14638418

IUPAC2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one
SMILESCCC(=O)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H12O4/c1-4-6(10)7-5-8(11)13-9(2,3)12-7/h5H,4H2,1-3H3
InChIKeyARFZRENIAQQJBA-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.16
Rot. Bonds2

About 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one

2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one (PubChem CID 14638418) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one
PubChem CID14638418
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one
SMILESCCC(=O)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H12O4/c1-4-6(10)7-5-8(11)13-9(2,3)12-7/h5H,4H2,1-3H3
InChIKeyARFZRENIAQQJBA-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

Analyze 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one 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-6-(2-oxopropyl)-2,4-dihydro-1,3-dioxin-4-one
CID 14638420
(6R)-4,6-dimethoxy-6-methyl-2H-pyran-5-one
CID 162891934
2,4-Dimethoxy-2-methyl-6H-pyran-3-one
CID 85526577
6-Acetyl-2,2-dimethyl-2H,4H-1,3-dioxin-4-one
CID 14638415
2,2-Diacetoxy-3,5-cyclohexadienone
CID 85911558
2-Methoxy-6-methoxycarbonyl-4-pyrone
CID 6421679
methyl 2-methoxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 12197323
2,2-Dimethyl-6-pentanoyl-1,3-dioxin-4-one
CID 19096632
3-(2,2-dimethyl-4-oxo-4H-1,3-dioxin-6-yl)-2-oxopropyl acetate
CID 22050786
(5Z)-2,2-dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one
CID 60115069
2,2-Dimethyl-5-(2-oxopropylidene)-1,3-dioxolan-4-one
CID 74058879
Methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate
CID 141424847

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one (CID 14638418) is 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one is CCC(=O)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one?
The InChIKey is ARFZRENIAQQJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-6(10)7-5-8(11)13-9(2,3)12-7/h5H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one?
2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one has a molecular weight of 184.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-propanoyl-1,3-dioxin-4-one is sourced from PubChem (CID 14638418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).