1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione

C12H20O4 — CID 70597960

IUPAC1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione
SMILESCCCCC(=O)C(=O)[C@]1(C)COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-5-6-7-9(13)10(14)12(4)8-15-11(2,3)16-12/h5-8H2,1-4H3/t12-/m0/s1
InChIKeyMRMRQJBDUCNEMH-LBPRGKRZSA-N
MW228.29 g/mol
LogP1.86
Rot. Bonds5

About 1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione

1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione (PubChem CID 70597960) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione.

Molecular Properties

Compound Name1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione
PubChem CID70597960
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione
SMILESCCCCC(=O)C(=O)[C@]1(C)COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-5-6-7-9(13)10(14)12(4)8-15-11(2,3)16-12/h5-8H2,1-4H3/t12-/m0/s1
InChIKeyMRMRQJBDUCNEMH-LBPRGKRZSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione 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-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione?
The IUPAC name of 1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione (CID 70597960) is 1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione.
What is the SMILES notation for 1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione?
The canonical SMILES for 1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione is CCCCC(=O)C(=O)[C@]1(C)COC(C)(C)O1.
What is the InChIKey of 1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione?
The InChIKey is MRMRQJBDUCNEMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-7-9(13)10(14)12(4)8-15-11(2,3)16-12/h5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione?
1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione has a molecular weight of 228.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione is sourced from PubChem (CID 70597960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).