3,4-dimethyl-5-oxooxolane-2-carbaldehyde

C7H10O3 — CID 130035763

IUPAC3,4-dimethyl-5-oxooxolane-2-carbaldehyde
SMILESCC1C(=O)OC(C=O)C1C
InChIInChI=1S/C7H10O3/c1-4-5(2)7(9)10-6(4)3-8/h3-6H,1-2H3
InChIKeySINKCMXFRJWBAJ-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.38
Rot. Bonds1

About 3,4-dimethyl-5-oxooxolane-2-carbaldehyde

3,4-dimethyl-5-oxooxolane-2-carbaldehyde (PubChem CID 130035763) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 3,4-dimethyl-5-oxooxolane-2-carbaldehyde.

Molecular Properties

Compound Name3,4-dimethyl-5-oxooxolane-2-carbaldehyde
PubChem CID130035763
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name3,4-dimethyl-5-oxooxolane-2-carbaldehyde
SMILESCC1C(=O)OC(C=O)C1C
InChIInChI=1S/C7H10O3/c1-4-5(2)7(9)10-6(4)3-8/h3-6H,1-2H3
InChIKeySINKCMXFRJWBAJ-UHFFFAOYSA-N
XLogP0.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-ethenyl-3,4-dimethyloxolan-2-one
CID 14661817
(3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one
CID 102056607
(3S,4S)-4-ethenyl-3-methyloxetan-2-one
CID 102065202
(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
CID 45096004
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
3-butan-2-yl-4-oxooxetane-2-carbaldehyde
CID 130035577
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
(3R,4R,5S)-3,4-dimethyl-5-phenyloxolan-2-one
CID 101000241

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-oxooxolane-2-carbaldehyde?
The IUPAC name of 3,4-dimethyl-5-oxooxolane-2-carbaldehyde (CID 130035763) is 3,4-dimethyl-5-oxooxolane-2-carbaldehyde.
What is the SMILES notation for 3,4-dimethyl-5-oxooxolane-2-carbaldehyde?
The canonical SMILES for 3,4-dimethyl-5-oxooxolane-2-carbaldehyde is CC1C(=O)OC(C=O)C1C.
What is the InChIKey of 3,4-dimethyl-5-oxooxolane-2-carbaldehyde?
The InChIKey is SINKCMXFRJWBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-5(2)7(9)10-6(4)3-8/h3-6H,1-2H3.
What are the key properties of 3,4-dimethyl-5-oxooxolane-2-carbaldehyde?
3,4-dimethyl-5-oxooxolane-2-carbaldehyde has a molecular weight of 142.15 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-oxooxolane-2-carbaldehyde is sourced from PubChem (CID 130035763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).