1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone

C13H22O3 — CID 23257823

IUPAC1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)C1(C)OC(C)(C)O[C@H]1CC=C(C)C
InChIInChI=1S/C13H22O3/c1-9(2)7-8-11-13(6,10(3)14)16-12(4,5)15-11/h7,11H,8H2,1-6H3/t11-,13?/m0/s1
InChIKeyMJGJICHSIWXXIF-AMGKYWFPSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds3

About 1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone

1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone (PubChem CID 23257823) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone
PubChem CID23257823
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)C1(C)OC(C)(C)O[C@H]1CC=C(C)C
InChIInChI=1S/C13H22O3/c1-9(2)7-8-11-13(6,10(3)14)16-12(4,5)15-11/h7,11H,8H2,1-6H3/t11-,13?/m0/s1
InChIKeyMJGJICHSIWXXIF-AMGKYWFPSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone 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-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone (CID 23257823) is 1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone is CC(=O)C1(C)OC(C)(C)O[C@H]1CC=C(C)C.
What is the InChIKey of 1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone?
The InChIKey is MJGJICHSIWXXIF-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)7-8-11-13(6,10(3)14)16-12(4,5)15-11/h7,11H,8H2,1-6H3/t11-,13?/m0/s1.
What are the key properties of 1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone?
1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone has a molecular weight of 226.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 23257823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).