3-(1,3-dioxolan-2-yl)-2-methylpropanal

C7H12O3 — CID 14609647

IUPAC3-(1,3-dioxolan-2-yl)-2-methylpropanal
SMILESCC(C=O)CC1OCCO1
InChIInChI=1S/C7H12O3/c1-6(5-8)4-7-9-2-3-10-7/h5-7H,2-4H2,1H3
InChIKeyFSOGQZMHNUYYKC-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.58
Rot. Bonds3

About 3-(1,3-dioxolan-2-yl)-2-methylpropanal

3-(1,3-dioxolan-2-yl)-2-methylpropanal (PubChem CID 14609647) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-2-methylpropanal.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-2-methylpropanal
PubChem CID14609647
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-(1,3-dioxolan-2-yl)-2-methylpropanal
SMILESCC(C=O)CC1OCCO1
InChIInChI=1S/C7H12O3/c1-6(5-8)4-7-9-2-3-10-7/h5-7H,2-4H2,1H3
InChIKeyFSOGQZMHNUYYKC-UHFFFAOYSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.58
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 3-(1,3-dioxolan-2-yl)-2-methylpropanal?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-2-methylpropanal (CID 14609647) is 3-(1,3-dioxolan-2-yl)-2-methylpropanal.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-2-methylpropanal?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-2-methylpropanal is CC(C=O)CC1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-2-methylpropanal?
The InChIKey is FSOGQZMHNUYYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(5-8)4-7-9-2-3-10-7/h5-7H,2-4H2,1H3.
What are the key properties of 3-(1,3-dioxolan-2-yl)-2-methylpropanal?
3-(1,3-dioxolan-2-yl)-2-methylpropanal has a molecular weight of 144.17 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-2-methylpropanal is sourced from PubChem (CID 14609647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).