5,5-dimethyloxocane-2,6-dione

C9H14O3 — CID 134516022

IUPAC5,5-dimethyloxocane-2,6-dione
SMILESCC1(C)CCC(=O)OCCC1=O
InChIInChI=1S/C9H14O3/c1-9(2)5-3-8(11)12-6-4-7(9)10/h3-6H2,1-2H3
InChIKeyVPTXYFJDFQJKHU-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds

About 5,5-dimethyloxocane-2,6-dione

5,5-dimethyloxocane-2,6-dione (PubChem CID 134516022) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5,5-dimethyloxocane-2,6-dione.

Molecular Properties

Compound Name5,5-dimethyloxocane-2,6-dione
PubChem CID134516022
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5,5-dimethyloxocane-2,6-dione
SMILESCC1(C)CCC(=O)OCCC1=O
InChIInChI=1S/C9H14O3/c1-9(2)5-3-8(11)12-6-4-7(9)10/h3-6H2,1-2H3
InChIKeyVPTXYFJDFQJKHU-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyloxocane-2,6-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

5,5-bis(sulfanyl)oxepan-2-one
CID 143272240
3,3-dimethyloxane-2,6-dione;ethanol
CID 158820493
18,18-dimethyl-1,4-dioxacyclooctadecan-5-one
CID 118518691
5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 68611964
(213C)oxolan-2-one
CID 175700736
3,3,12,12-tetramethyl-1,5,10,14-tetraoxacyclooctadecane-6,9,15,18-tetrone
CID 604363
2,2-dimethyloxolan-3-one
CID 13010294
5-(hydroxymethyl)-5-methyloxan-2-one
CID 172868556
oxolan-2-one;propane
CID 91446607
1,4,15,18-tetraoxacyclooctacosane-5,14,19,28-tetrone
CID 12581605
1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione
CID 174988163
1,6-dioxacyclohexacosane-2,5-dione
CID 121270960

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyloxocane-2,6-dione?
The IUPAC name of 5,5-dimethyloxocane-2,6-dione (CID 134516022) is 5,5-dimethyloxocane-2,6-dione.
What is the SMILES notation for 5,5-dimethyloxocane-2,6-dione?
The canonical SMILES for 5,5-dimethyloxocane-2,6-dione is CC1(C)CCC(=O)OCCC1=O.
What is the InChIKey of 5,5-dimethyloxocane-2,6-dione?
The InChIKey is VPTXYFJDFQJKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)5-3-8(11)12-6-4-7(9)10/h3-6H2,1-2H3.
What are the key properties of 5,5-dimethyloxocane-2,6-dione?
5,5-dimethyloxocane-2,6-dione has a molecular weight of 170.21 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyloxocane-2,6-dione is sourced from PubChem (CID 134516022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).