2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium

C24H42O6Zr — CID 23231710

IUPAC2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium
SMILESC1=CC2CCCC2C=C1.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.[Zr]
InChIInChI=1S/C9H12.3C5H10O2.Zr/c1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4(6)7;/h1-2,4-5,8-9H,3,6-7H2;3*1-3H3,(H,6,7);
InChIKeyZZDMRCAGVPRFPJ-UHFFFAOYSA-N
MW517.82 g/mol
LogP5.88
Rot. Bonds

About 2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium

2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium (PubChem CID 23231710) has the molecular formula C24H42O6Zr and a molecular weight of 517.82 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium
PubChem CID23231710
Molecular FormulaC24H42O6Zr
Molecular Weight517.82 g/mol
Exact Mass516.20
IUPAC Name2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium
SMILESC1=CC2CCCC2C=C1.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.[Zr]
InChIInChI=1S/C9H12.3C5H10O2.Zr/c1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4(6)7;/h1-2,4-5,8-9H,3,6-7H2;3*1-3H3,(H,6,7);
InChIKeyZZDMRCAGVPRFPJ-UHFFFAOYSA-N
XLogP5.88
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.82
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,7a-tetrahydro-1H-indene
CID 12652500
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2,2-dimethylpropanoic acid
CID 87781698
2-methyl-2-[(1S,2S)-2-methylcyclopentyl]propanedioic acid
CID 139926893
2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide
CID 23232464
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CID 171378141
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
2,2-dimethylpropanoic acid;rhenium;chloride
CID 25015528
magnesium;2,2-dimethylpropanoic acid;hydride
CID 173170298
6-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90725204
2-(cyclobutylamino)oxy-2-methylpropanoic acid
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CID 172766899

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium?
The IUPAC name of 2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium (CID 23231710) is 2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium is C1=CC2CCCC2C=C1.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.[Zr].
What is the InChIKey of 2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium?
The InChIKey is ZZDMRCAGVPRFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.3C5H10O2.Zr/c1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4(6)7;/h1-2,4-5,8-9H,3,6-7H2;3*1-3H3,(H,6,7);.
What are the key properties of 2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium?
2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium has a molecular weight of 517.82 g/mol, XLogP of 5.88, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium is sourced from PubChem (CID 23231710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).