tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)

C30H51InO6 — CID 22604702

IUPACtris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)
SMILESCC1(C)CCCCC1CC(=O)[O-].CC1(C)CCCCC1CC(=O)[O-].CC1(C)CCCCC1CC(=O)[O-].[In+3]
InChIInChI=1S/3C10H18O2.In/c3*1-10(2)6-4-3-5-8(10)7-9(11)12;/h3*8H,3-7H2,1-2H3,(H,11,12);/q;;;+3/p-3
InChIKeyDSQFXPUPNRGINE-UHFFFAOYSA-K
MW622.55 g/mol
LogP3.65
Rot. Bonds6

About tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)

tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+) (PubChem CID 22604702) has the molecular formula C30H51InO6 and a molecular weight of 622.55 g/mol. Its IUPAC name is tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+).

Molecular Properties

Compound Nametris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)
PubChem CID22604702
Molecular FormulaC30H51InO6
Molecular Weight622.55 g/mol
Exact Mass622.27
IUPAC Nametris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)
SMILESCC1(C)CCCCC1CC(=O)[O-].CC1(C)CCCCC1CC(=O)[O-].CC1(C)CCCCC1CC(=O)[O-].[In+3]
InChIInChI=1S/3C10H18O2.In/c3*1-10(2)6-4-3-5-8(10)7-9(11)12;/h3*8H,3-7H2,1-2H3,(H,11,12);/q;;;+3/p-3
InChIKeyDSQFXPUPNRGINE-UHFFFAOYSA-K
XLogP3.65
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 89248
Methyl tetrahydroabietate
CID 21116461
Tricyclohexylacetic acid acid
CID 22107302
ZINC bis(2-cyclohexylbutanoate)
CID 21124846
Dimethyl tricyclo[12.2.2.21,14]icosane-2,13-dicarboxylate
CID 12848461
3-Cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid
CID 132505604
[2-(2-Butylcyclohexyl)acetyl] dodecaneperoxoate
CID 134991383
4-[2-[4-(4-Butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate
CID 19776143
2-Fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate
CID 19776145
4-[2-[4-(4-Butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylate
CID 19776159
4-[2-[4-(4-Butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate
CID 19776161
3-Fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate
CID 19776167

Frequently Asked Questions

What is the IUPAC name of tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)?
The IUPAC name of tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+) (CID 22604702) is tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+).
What is the SMILES notation for tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)?
The canonical SMILES for tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+) is CC1(C)CCCCC1CC(=O)[O-].CC1(C)CCCCC1CC(=O)[O-].CC1(C)CCCCC1CC(=O)[O-].[In+3].
What is the InChIKey of tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)?
The InChIKey is DSQFXPUPNRGINE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H18O2.In/c3*1-10(2)6-4-3-5-8(10)7-9(11)12;/h3*8H,3-7H2,1-2H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)?
tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+) has a molecular weight of 622.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+) is sourced from PubChem (CID 22604702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).