3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal

C8H12O3 — CID 72833007

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal
SMILESCC1(C)OCC(C=CC=O)O1
InChIInChI=1S/C8H12O3/c1-8(2)10-6-7(11-8)4-3-5-9/h3-5,7H,6H2,1-2H3
InChIKeyWVXUAVWQSVCSQF-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal

3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal (PubChem CID 72833007) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal
PubChem CID72833007
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal
SMILESCC1(C)OCC(C=CC=O)O1
InChIInChI=1S/C8H12O3/c1-8(2)10-6-7(11-8)4-3-5-9/h3-5,7H,6H2,1-2H3
InChIKeyWVXUAVWQSVCSQF-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
(4S)-4-[(1E,3E)-5-bromopenta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
CID 11242062
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12861744
4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane
CID 72828688
1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-1-en-3-one
CID 71339409
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
CID 71352243
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxolane
CID 21178132
[(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enyl]-trimethylsilane
CID 11275935
(4S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-1,3-dioxolane
CID 89090378
[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101109016
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-en-1-ol
CID 131235695
(4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane
CID 10536443

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal (CID 72833007) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal is CC1(C)OCC(C=CC=O)O1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal?
The InChIKey is WVXUAVWQSVCSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)10-6-7(11-8)4-3-5-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal is sourced from PubChem (CID 72833007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).