2-methyl-1,3-dioxole-4-carbaldehyde

C5H6O3 — CID 141047298

IUPAC2-methyl-1,3-dioxole-4-carbaldehyde
SMILESCC1OC=C(C=O)O1
InChIInChI=1S/C5H6O3/c1-4-7-3-5(2-6)8-4/h2-4H,1H3
InChIKeyLMBKFBKZWGHLLF-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.42
Rot. Bonds1

About 2-methyl-1,3-dioxole-4-carbaldehyde

2-methyl-1,3-dioxole-4-carbaldehyde (PubChem CID 141047298) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-methyl-1,3-dioxole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1,3-dioxole-4-carbaldehyde
PubChem CID141047298
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name2-methyl-1,3-dioxole-4-carbaldehyde
SMILESCC1OC=C(C=O)O1
InChIInChI=1S/C5H6O3/c1-4-7-3-5(2-6)8-4/h2-4H,1H3
InChIKeyLMBKFBKZWGHLLF-UHFFFAOYSA-N
XLogP0.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.42
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

2-(2-bromophenyl)-1,3-dioxole-4-carbaldehyde
CID 87202410
(E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoic acid
CID 176893261
4-hydroxy-2-methoxy-3-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde
CID 59573960
2-ethyl-2,3-dihydrofuran-5-carbaldehyde
CID 89303634
2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde
CID 22329245
(2R,3Z,7E)-2-methyl-5,6-dihydro-2H-oxocine-7-carbaldehyde
CID 10796929
2,5-dimethyl-1,3-dioxepine
CID 141230537
(6R)-6-ethyl-4,5-dimethylcyclohexa-1,3-diene-1-carbaldehyde
CID 23655980
3-[(3-chlorophenyl)methyl]-2-methyl-2,3-dihydrofuran-5-carbaldehyde
CID 166806239
(2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate
CID 141375955
1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde
CID 25147622
(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde
CID 89032568

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dioxole-4-carbaldehyde?
The IUPAC name of 2-methyl-1,3-dioxole-4-carbaldehyde (CID 141047298) is 2-methyl-1,3-dioxole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-1,3-dioxole-4-carbaldehyde?
The canonical SMILES for 2-methyl-1,3-dioxole-4-carbaldehyde is CC1OC=C(C=O)O1.
What is the InChIKey of 2-methyl-1,3-dioxole-4-carbaldehyde?
The InChIKey is LMBKFBKZWGHLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-4-7-3-5(2-6)8-4/h2-4H,1H3.
What are the key properties of 2-methyl-1,3-dioxole-4-carbaldehyde?
2-methyl-1,3-dioxole-4-carbaldehyde has a molecular weight of 114.10 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dioxole-4-carbaldehyde is sourced from PubChem (CID 141047298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).