zinc bis(pentyl 2,2-dimethylpropanoate)

C20H38O4Zn — CID 10971564

IUPACzinc bis(pentyl 2,2-dimethylpropanoate)
SMILES[CH2-]CCCCOC(=O)C(C)(C)C.[CH2-]CCCCOC(=O)C(C)(C)C.[Zn+2]
InChIInChI=1S/2C10H19O2.Zn/c2*1-5-6-7-8-12-9(11)10(2,3)4;/h2*1,5-8H2,2-4H3;/q2*-1;+2
InChIKeyPDLQYXSZCXZTCM-UHFFFAOYSA-N
MW407.91 g/mol
LogP5.16
Rot. Bonds8

About zinc bis(pentyl 2,2-dimethylpropanoate)

zinc bis(pentyl 2,2-dimethylpropanoate) (PubChem CID 10971564) has the molecular formula C20H38O4Zn and a molecular weight of 407.91 g/mol. Its IUPAC name is zinc bis(pentyl 2,2-dimethylpropanoate).

Molecular Properties

Compound Namezinc bis(pentyl 2,2-dimethylpropanoate)
PubChem CID10971564
Molecular FormulaC20H38O4Zn
Molecular Weight407.91 g/mol
Exact Mass406.21
IUPAC Namezinc bis(pentyl 2,2-dimethylpropanoate)
SMILES[CH2-]CCCCOC(=O)C(C)(C)C.[CH2-]CCCCOC(=O)C(C)(C)C.[Zn+2]
InChIInChI=1S/2C10H19O2.Zn/c2*1-5-6-7-8-12-9(11)10(2,3)4;/h2*1,5-8H2,2-4H3;/q2*-1;+2
InChIKeyPDLQYXSZCXZTCM-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.91
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2,2-dimethylpropanoate
CID 568514
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
11-[chloro(dimethyl)silyl]undecyl 2,2-dimethylpropanoate
CID 101408302
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
CID 102031131
4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate
CID 59765877
17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
CID 71425988
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990

Frequently Asked Questions

What is the IUPAC name of zinc bis(pentyl 2,2-dimethylpropanoate)?
The IUPAC name of zinc bis(pentyl 2,2-dimethylpropanoate) (CID 10971564) is zinc bis(pentyl 2,2-dimethylpropanoate).
What is the SMILES notation for zinc bis(pentyl 2,2-dimethylpropanoate)?
The canonical SMILES for zinc bis(pentyl 2,2-dimethylpropanoate) is [CH2-]CCCCOC(=O)C(C)(C)C.[CH2-]CCCCOC(=O)C(C)(C)C.[Zn+2].
What is the InChIKey of zinc bis(pentyl 2,2-dimethylpropanoate)?
The InChIKey is PDLQYXSZCXZTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19O2.Zn/c2*1-5-6-7-8-12-9(11)10(2,3)4;/h2*1,5-8H2,2-4H3;/q2*-1;+2.
What are the key properties of zinc bis(pentyl 2,2-dimethylpropanoate)?
zinc bis(pentyl 2,2-dimethylpropanoate) has a molecular weight of 407.91 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(pentyl 2,2-dimethylpropanoate) is sourced from PubChem (CID 10971564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).