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'}

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Related Compounds

1-chloro-6,6-dimethylheptane-2,4-dione
CID 159748375
hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
CID 139142532
1-amino-4,4-dimethylpentan-2-one
CID 54132585
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
silver 2,4-dioxopentanoate
CID 87329053
S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate
CID 101492882
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
tert-butyl-(4,4-dimethyl-2-oxopentyl)azanium
CID 2063731
4,4-dimethyl-1-methylsulfinylpentan-2-one
CID 14489832
1-cyclopropyl-4,4-dimethylpentan-2-one
CID 58286843

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).