4,4-dimethyloxan-2-one;4-methyloxolan-2-one

C12H20O4 — CID 142966420

IUPAC4,4-dimethyloxan-2-one;4-methyloxolan-2-one
SMILESCC1(C)CCOC(=O)C1.CC1COC(=O)C1
InChIInChI=1S/C7H12O2.C5H8O2/c1-7(2)3-4-9-6(8)5-7;1-4-2-5(6)7-3-4/h3-5H2,1-2H3;4H,2-3H2,1H3
InChIKeyXHXXKKDWHBYSRG-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds

About 4,4-dimethyloxan-2-one;4-methyloxolan-2-one

4,4-dimethyloxan-2-one;4-methyloxolan-2-one (PubChem CID 142966420) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4,4-dimethyloxan-2-one;4-methyloxolan-2-one.

Molecular Properties

Compound Name4,4-dimethyloxan-2-one;4-methyloxolan-2-one
PubChem CID142966420
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4,4-dimethyloxan-2-one;4-methyloxolan-2-one
SMILESCC1(C)CCOC(=O)C1.CC1COC(=O)C1
InChIInChI=1S/C7H12O2.C5H8O2/c1-7(2)3-4-9-6(8)5-7;1-4-2-5(6)7-3-4/h3-5H2,1-2H3;4H,2-3H2,1H3
InChIKeyXHXXKKDWHBYSRG-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
methane;5-methyloxan-2-one;4-methyloxolan-2-one
CID 160997869
(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one
CID 45096478
4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one
CID 160617943
11,15,15-trimethyl-1,8-dioxacyclopentadecan-9-one
CID 118515772
(4-methyl-2-oxooxan-4-yl) formate
CID 54294385
(3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)
CID 159892024
6,13-dimethyl-1,4,8,11-tetraoxacyclotetradecane-2,9-dione
CID 156907923
4-propan-2-yloxolan-2-one
CID 10997052
(4-methyl-2-oxooxan-4-yl) 2-methylpropanoate
CID 71022077
ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one
CID 142211982

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyloxan-2-one;4-methyloxolan-2-one?
The IUPAC name of 4,4-dimethyloxan-2-one;4-methyloxolan-2-one (CID 142966420) is 4,4-dimethyloxan-2-one;4-methyloxolan-2-one.
What is the SMILES notation for 4,4-dimethyloxan-2-one;4-methyloxolan-2-one?
The canonical SMILES for 4,4-dimethyloxan-2-one;4-methyloxolan-2-one is CC1(C)CCOC(=O)C1.CC1COC(=O)C1.
What is the InChIKey of 4,4-dimethyloxan-2-one;4-methyloxolan-2-one?
The InChIKey is XHXXKKDWHBYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8O2/c1-7(2)3-4-9-6(8)5-7;1-4-2-5(6)7-3-4/h3-5H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of 4,4-dimethyloxan-2-one;4-methyloxolan-2-one?
4,4-dimethyloxan-2-one;4-methyloxolan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyloxan-2-one;4-methyloxolan-2-one is sourced from PubChem (CID 142966420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).