(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal

C9H14O3 — CID 163698494

IUPAC(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal
SMILESC=C[C@@H](C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-7(5-10)8-6-11-9(2,3)12-8/h4-5,7-8H,1,6H2,2-3H3/t7-,8+/m0/s1
InChIKeyJYXWMSUFWMDMJC-JGVFFNPUSA-N
MW170.21 g/mol
LogP1.14
Rot. Bonds3

About (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal (PubChem CID 163698494) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal.

Molecular Properties

Compound Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal
PubChem CID163698494
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal
SMILESC=C[C@@H](C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-7(5-10)8-6-11-9(2,3)12-8/h4-5,7-8H,1,6H2,2-3H3/t7-,8+/m0/s1
InChIKeyJYXWMSUFWMDMJC-JGVFFNPUSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal?
The IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal (CID 163698494) is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal.
What is the SMILES notation for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal?
The canonical SMILES for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal is C=C[C@@H](C=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal?
The InChIKey is JYXWMSUFWMDMJC-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7(5-10)8-6-11-9(2,3)12-8/h4-5,7-8H,1,6H2,2-3H3/t7-,8+/m0/s1.
What are the key properties of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal?
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal has a molecular weight of 170.21 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enal is sourced from PubChem (CID 163698494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).