3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane

C21H52O4 — CID 157161037

IUPAC3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane
SMILESC.C.C.C.C.CC.CC.CC1CC(=O)OC1C.CC1COC(=O)C1C
InChIInChI=1S/2C6H10O2.2C2H6.5CH4/c1-4-3-8-6(7)5(4)2;1-4-3-6(7)8-5(4)2;2*1-2;;;;;/h2*4-5H,3H2,1-2H3;2*1-2H3;5*1H4
InChIKeyAMJLMDSDFFLBPM-UHFFFAOYSA-N
MW368.64 g/mol
LogP7.01
Rot. Bonds

About 3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane

3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane (PubChem CID 157161037) has the molecular formula C21H52O4 and a molecular weight of 368.64 g/mol. Its IUPAC name is 3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane.

Molecular Properties

Compound Name3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane
PubChem CID157161037
Molecular FormulaC21H52O4
Molecular Weight368.64 g/mol
Exact Mass368.39
IUPAC Name3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane
SMILESC.C.C.C.C.CC.CC.CC1CC(=O)OC1C.CC1COC(=O)C1C
InChIInChI=1S/2C6H10O2.2C2H6.5CH4/c1-4-3-8-6(7)5(4)2;1-4-3-6(7)8-5(4)2;2*1-2;;;;;/h2*4-5H,3H2,1-2H3;2*1-2H3;5*1H4
InChIKeyAMJLMDSDFFLBPM-UHFFFAOYSA-N
XLogP7.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.64
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyloxolan-2-one
CID 15090448
5-bromo-4,6-dimethyloxan-2-one
CID 130020674
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
3,4-dimethyloxan-2-one
CID 13200721
CID 167346588
CID 167346588
(4S,5S)-4-amino-5-methyloxolan-2-one
CID 102354103
3-methyl-4-prop-1-enyloxolan-2-one
CID 123677303
2,3-dimethyl-1,5-dioxacycloheptadecane-6,17-dione;ethane-1,2-diol
CID 70414102
5-acetyl-4-methyloxolan-2-one
CID 14713998
(3R,4R)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951610
(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951612
4-methyl-5-oxooxolane-3-carboxylic acid
CID 166063957

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane?
The IUPAC name of 3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane (CID 157161037) is 3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane.
What is the SMILES notation for 3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane?
The canonical SMILES for 3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane is C.C.C.C.C.CC.CC.CC1CC(=O)OC1C.CC1COC(=O)C1C.
What is the InChIKey of 3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane?
The InChIKey is AMJLMDSDFFLBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O2.2C2H6.5CH4/c1-4-3-8-6(7)5(4)2;1-4-3-6(7)8-5(4)2;2*1-2;;;;;/h2*4-5H,3H2,1-2H3;2*1-2H3;5*1H4.
What are the key properties of 3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane?
3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane has a molecular weight of 368.64 g/mol, XLogP of 7.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane is sourced from PubChem (CID 157161037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).