4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione

C21H32O6 — CID 163609287

IUPAC4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione
SMILESCC1C(=O)OC(=O)C(C)C1C(C)(C)CC(C)(C)C1C(C)C(=O)OC(=O)C1C
InChIInChI=1S/C21H32O6/c1-10-14(11(2)17(23)26-16(10)22)20(5,6)9-21(7,8)15-12(3)18(24)27-19(25)13(15)4/h10-15H,9H2,1-8H3
InChIKeyHEMWYNJUZOPSJG-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.37
Rot. Bonds4

About 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione

4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione (PubChem CID 163609287) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione.

Molecular Properties

Compound Name4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione
PubChem CID163609287
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione
SMILESCC1C(=O)OC(=O)C(C)C1C(C)(C)CC(C)(C)C1C(C)C(=O)OC(=O)C1C
InChIInChI=1S/C21H32O6/c1-10-14(11(2)17(23)26-16(10)22)20(5,6)9-21(7,8)15-12(3)18(24)27-19(25)13(15)4/h10-15H,9H2,1-8H3
InChIKeyHEMWYNJUZOPSJG-UHFFFAOYSA-N
XLogP3.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-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 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione?
The IUPAC name of 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione (CID 163609287) is 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione.
What is the SMILES notation for 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione?
The canonical SMILES for 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione is CC1C(=O)OC(=O)C(C)C1C(C)(C)CC(C)(C)C1C(C)C(=O)OC(=O)C1C.
What is the InChIKey of 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione?
The InChIKey is HEMWYNJUZOPSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-10-14(11(2)17(23)26-16(10)22)20(5,6)9-21(7,8)15-12(3)18(24)27-19(25)13(15)4/h10-15H,9H2,1-8H3.
What are the key properties of 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione?
4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione has a molecular weight of 380.48 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione is sourced from PubChem (CID 163609287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).