4-methyl-1,3-dioxolane-4-carbaldehyde

C5H8O3 — CID 100957861

IUPAC4-methyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C=O)COCO1
InChIInChI=1S/C5H8O3/c1-5(2-6)3-7-4-8-5/h2H,3-4H2,1H3
InChIKeyPBFDCPSIOYBRGG-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.05
Rot. Bonds1

About 4-methyl-1,3-dioxolane-4-carbaldehyde

4-methyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 100957861) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 4-methyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name4-methyl-1,3-dioxolane-4-carbaldehyde
PubChem CID100957861
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name4-methyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C=O)COCO1
InChIInChI=1S/C5H8O3/c1-5(2-6)3-7-4-8-5/h2H,3-4H2,1H3
InChIKeyPBFDCPSIOYBRGG-UHFFFAOYSA-N
XLogP-0.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 4-methyl-1,3-dioxolane-4-carbaldehyde (CID 100957861) is 4-methyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 4-methyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 4-methyl-1,3-dioxolane-4-carbaldehyde is CC1(C=O)COCO1.
What is the InChIKey of 4-methyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is PBFDCPSIOYBRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-5(2-6)3-7-4-8-5/h2H,3-4H2,1H3.
What are the key properties of 4-methyl-1,3-dioxolane-4-carbaldehyde?
4-methyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 116.12 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 100957861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).