tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium

C32H66O7Zr — CID 154005970

IUPACtris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium
SMILESCC(C)CCCCCO.CCCC(=O)C(CC)CO.CCCC(=O)C(CC)CO.CCCC(=O)C(CC)CO.[Zr]
InChIInChI=1S/3C8H16O2.C8H18O.Zr/c3*1-3-5-8(10)7(4-2)6-9;1-8(2)6-4-3-5-7-9;/h3*7,9H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;
InChIKeyPWLAAVMYMNPKGY-UHFFFAOYSA-N
MW654.10 g/mol
LogP6.31
Rot. Bonds20

About tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium

tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium (PubChem CID 154005970) has the molecular formula C32H66O7Zr and a molecular weight of 654.10 g/mol. Its IUPAC name is tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium.

Molecular Properties

Compound Nametris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium
PubChem CID154005970
Molecular FormulaC32H66O7Zr
Molecular Weight654.10 g/mol
Exact Mass652.39
IUPAC Nametris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium
SMILESCC(C)CCCCCO.CCCC(=O)C(CC)CO.CCCC(=O)C(CC)CO.CCCC(=O)C(CC)CO.[Zr]
InChIInChI=1S/3C8H16O2.C8H18O.Zr/c3*1-3-5-8(10)7(4-2)6-9;1-8(2)6-4-3-5-7-9;/h3*7,9H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;
InChIKeyPWLAAVMYMNPKGY-UHFFFAOYSA-N
XLogP6.31
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.10
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-ethylundecan-4-one
CID 11687075
alumane;6-methylheptan-1-ol
CID 174615736
CID 172760633
CID 172760633
16-methylheptadecan-1-ol;titanium
CID 151630620
18-hydroxy-2-(6-methylheptyl)octadecanoic acid
CID 54382083
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
6-methylheptan-1-ol;phosphoric acid;zirconium
CID 174855290
5-ethyl-7-methyloctan-4-one
CID 139477338
sodium;hydride;8-methylnonan-1-ol
CID 175362951
4-ethyl-8-methylnonan-3-one
CID 141074737
6-methylheptan-1-ol;phosphoric acid
CID 138394969
2-(3-hydroxypropyl)-16-methylheptadecanoic acid
CID 130475674

Frequently Asked Questions

What is the IUPAC name of tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium?
The IUPAC name of tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium (CID 154005970) is tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium.
What is the SMILES notation for tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium?
The canonical SMILES for tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium is CC(C)CCCCCO.CCCC(=O)C(CC)CO.CCCC(=O)C(CC)CO.CCCC(=O)C(CC)CO.[Zr].
What is the InChIKey of tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium?
The InChIKey is PWLAAVMYMNPKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H16O2.C8H18O.Zr/c3*1-3-5-8(10)7(4-2)6-9;1-8(2)6-4-3-5-7-9;/h3*7,9H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;.
What are the key properties of tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium?
tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium has a molecular weight of 654.10 g/mol, XLogP of 6.31, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium is sourced from PubChem (CID 154005970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).