3,5,5-trimethylhexanoic acid;zirconium

C9H18O2Zr — CID 174506676

IUPAC3,5,5-trimethylhexanoic acid;zirconium
SMILESCC(CC(=O)O)CC(C)(C)C.[Zr]
InChIInChI=1S/C9H18O2.Zr/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);
InChIKeyLYHWHYWPPLOJQP-UHFFFAOYSA-N
MW249.46 g/mol
LogP2.53
Rot. Bonds3

About 3,5,5-trimethylhexanoic acid;zirconium

3,5,5-trimethylhexanoic acid;zirconium (PubChem CID 174506676) has the molecular formula C9H18O2Zr and a molecular weight of 249.46 g/mol. Its IUPAC name is 3,5,5-trimethylhexanoic acid;zirconium.

Molecular Properties

Compound Name3,5,5-trimethylhexanoic acid;zirconium
PubChem CID174506676
Molecular FormulaC9H18O2Zr
Molecular Weight249.46 g/mol
Exact Mass248.04
IUPAC Name3,5,5-trimethylhexanoic acid;zirconium
SMILESCC(CC(=O)O)CC(C)(C)C.[Zr]
InChIInChI=1S/C9H18O2.Zr/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);
InChIKeyLYHWHYWPPLOJQP-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

manganese;3,5,5-trimethylhexanoic acid
CID 170844741
3,5,5,8,8,10-hexamethyldodecanedioic acid
CID 150969155
CID 5484103
CID 5484103
(3R)-3,5,5-trimethylhexanoyl chloride
CID 7171810
zinc bis(3,5,5-trimethylhexanoate)
CID 20846402
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)
CID 90474779
3-amino-4,6,6-trimethylheptanoic acid
CID 83907086
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
2-(3,5,5-trimethylhexanoylamino)oxyacetic acid
CID 63912304
3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide
CID 64997307
3,5,5-trimethylhexanehydrazide
CID 142619235

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylhexanoic acid;zirconium?
The IUPAC name of 3,5,5-trimethylhexanoic acid;zirconium (CID 174506676) is 3,5,5-trimethylhexanoic acid;zirconium.
What is the SMILES notation for 3,5,5-trimethylhexanoic acid;zirconium?
The canonical SMILES for 3,5,5-trimethylhexanoic acid;zirconium is CC(CC(=O)O)CC(C)(C)C.[Zr].
What is the InChIKey of 3,5,5-trimethylhexanoic acid;zirconium?
The InChIKey is LYHWHYWPPLOJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.Zr/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);.
What are the key properties of 3,5,5-trimethylhexanoic acid;zirconium?
3,5,5-trimethylhexanoic acid;zirconium has a molecular weight of 249.46 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylhexanoic acid;zirconium is sourced from PubChem (CID 174506676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).