tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)

C27H39InO12 — CID 174999023

IUPACtris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)
SMILESCC(C)(C)CC(=O)CC(=O)C(=O)[O-].CC(C)(C)CC(=O)CC(=O)C(=O)[O-].CC(C)(C)CC(=O)CC(=O)C(=O)[O-].[In+3]
InChIInChI=1S/3C9H14O4.In/c3*1-9(2,3)5-6(10)4-7(11)8(12)13;/h3*4-5H2,1-3H3,(H,12,13);/q;;;+3/p-3
InChIKeyQZDPCDDWDILHIP-UHFFFAOYSA-K
MW670.41 g/mol
LogP-1.28
Rot. Bonds12

About tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)

tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+) (PubChem CID 174999023) has the molecular formula C27H39InO12 and a molecular weight of 670.41 g/mol. Its IUPAC name is tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+).

Molecular Properties

Compound Nametris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)
PubChem CID174999023
Molecular FormulaC27H39InO12
Molecular Weight670.41 g/mol
Exact Mass670.15
IUPAC Nametris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)
SMILESCC(C)(C)CC(=O)CC(=O)C(=O)[O-].CC(C)(C)CC(=O)CC(=O)C(=O)[O-].CC(C)(C)CC(=O)CC(=O)C(=O)[O-].[In+3]
InChIInChI=1S/3C9H14O4.In/c3*1-9(2,3)5-6(10)4-7(11)8(12)13;/h3*4-5H2,1-3H3,(H,12,13);/q;;;+3/p-3
InChIKeyQZDPCDDWDILHIP-UHFFFAOYSA-K
XLogP-1.28
TPSA222.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.41
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+) 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 tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)?
The IUPAC name of tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+) (CID 174999023) is tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+).
What is the SMILES notation for tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)?
The canonical SMILES for tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+) is CC(C)(C)CC(=O)CC(=O)C(=O)[O-].CC(C)(C)CC(=O)CC(=O)C(=O)[O-].CC(C)(C)CC(=O)CC(=O)C(=O)[O-].[In+3].
What is the InChIKey of tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)?
The InChIKey is QZDPCDDWDILHIP-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H14O4.In/c3*1-9(2,3)5-6(10)4-7(11)8(12)13;/h3*4-5H2,1-3H3,(H,12,13);/q;;;+3/p-3.
What are the key properties of tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)?
tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+) has a molecular weight of 670.41 g/mol, XLogP of -1.28, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+) is sourced from PubChem (CID 174999023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).