3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal

C8H12O4 — CID 24975708

IUPAC3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal
SMILESO=CCCC1(CC=O)OCCO1
InChIInChI=1S/C8H12O4/c9-4-1-2-8(3-5-10)11-6-7-12-8/h4-5H,1-3,6-7H2
InChIKeyMNLHGVXKNFAJCP-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.30
Rot. Bonds5

About 3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal

3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal (PubChem CID 24975708) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal
PubChem CID24975708
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal
SMILESO=CCCC1(CC=O)OCCO1
InChIInChI=1S/C8H12O4/c9-4-1-2-8(3-5-10)11-6-7-12-8/h4-5H,1-3,6-7H2
InChIKeyMNLHGVXKNFAJCP-UHFFFAOYSA-N
XLogP0.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal?
The IUPAC name of 3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal (CID 24975708) is 3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal.
What is the SMILES notation for 3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal?
The canonical SMILES for 3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal is O=CCCC1(CC=O)OCCO1.
What is the InChIKey of 3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal?
The InChIKey is MNLHGVXKNFAJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-4-1-2-8(3-5-10)11-6-7-12-8/h4-5H,1-3,6-7H2.
What are the key properties of 3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal?
3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal has a molecular weight of 172.18 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]propanal is sourced from PubChem (CID 24975708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).