1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one

C10H16O3 — CID 56648079

IUPAC1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C10H16O3/c1-5-6-8(11)9-7(2)12-10(3,4)13-9/h5,7,9H,1,6H2,2-4H3/t7-,9+/m0/s1
InChIKeyWHRPQPHCYALHDJ-IONNQARKSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds3

About 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one

1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one (PubChem CID 56648079) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
PubChem CID56648079
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C10H16O3/c1-5-6-8(11)9-7(2)12-10(3,4)13-9/h5,7,9H,1,6H2,2-4H3/t7-,9+/m0/s1
InChIKeyWHRPQPHCYALHDJ-IONNQARKSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one 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 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
The IUPAC name of 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one (CID 56648079) is 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
The canonical SMILES for 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one is C=CCC(=O)[C@@H]1OC(C)(C)O[C@H]1C.
What is the InChIKey of 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
The InChIKey is WHRPQPHCYALHDJ-IONNQARKSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-6-8(11)9-7(2)12-10(3,4)13-9/h5,7,9H,1,6H2,2-4H3/t7-,9+/m0/s1.
What are the key properties of 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-en-1-one is sourced from PubChem (CID 56648079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).