zinc bis(4-octyl-3-oxododecanoate)

C40H74O6Zn — CID 88804232

IUPACzinc bis(4-octyl-3-oxododecanoate)
SMILESCCCCCCCCC(CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCCC(CCCCCCCC)C(=O)CC(=O)[O-].[Zn+2]
InChIInChI=1S/2C20H38O3.Zn/c2*1-3-5-7-9-11-13-15-18(19(21)17-20(22)23)16-14-12-10-8-6-4-2;/h2*18H,3-17H2,1-2H3,(H,22,23);/q;;+2/p-2
InChIKeyGEOROJDZUBJOSW-UHFFFAOYSA-L
MW716.42 g/mol
LogP9.62
Rot. Bonds34

About zinc bis(4-octyl-3-oxododecanoate)

zinc bis(4-octyl-3-oxododecanoate) (PubChem CID 88804232) has the molecular formula C40H74O6Zn and a molecular weight of 716.42 g/mol. Its IUPAC name is zinc bis(4-octyl-3-oxododecanoate).

Molecular Properties

Compound Namezinc bis(4-octyl-3-oxododecanoate)
PubChem CID88804232
Molecular FormulaC40H74O6Zn
Molecular Weight716.42 g/mol
Exact Mass714.48
IUPAC Namezinc bis(4-octyl-3-oxododecanoate)
SMILESCCCCCCCCC(CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCCC(CCCCCCCC)C(=O)CC(=O)[O-].[Zn+2]
InChIInChI=1S/2C20H38O3.Zn/c2*1-3-5-7-9-11-13-15-18(19(21)17-20(22)23)16-14-12-10-8-6-4-2;/h2*18H,3-17H2,1-2H3,(H,22,23);/q;;+2/p-2
InChIKeyGEOROJDZUBJOSW-UHFFFAOYSA-L
XLogP9.62
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.42
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)
CID 162133820
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
5-ethylpentadecane-2,4-dione
CID 11715963
sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate
CID 88635824
magnesium bis(2-propyldodecanoate)
CID 21393972
potassium 2-ethyldodecanoate
CID 90238812
lithium 2-ethyloctanoate
CID 155386691
11,13-diheptyltricosan-12-one
CID 175328104
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
(4S)-4-ethyldecan-3-one
CID 134895926

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-octyl-3-oxododecanoate)?
The IUPAC name of zinc bis(4-octyl-3-oxododecanoate) (CID 88804232) is zinc bis(4-octyl-3-oxododecanoate).
What is the SMILES notation for zinc bis(4-octyl-3-oxododecanoate)?
The canonical SMILES for zinc bis(4-octyl-3-oxododecanoate) is CCCCCCCCC(CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCCC(CCCCCCCC)C(=O)CC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(4-octyl-3-oxododecanoate)?
The InChIKey is GEOROJDZUBJOSW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H38O3.Zn/c2*1-3-5-7-9-11-13-15-18(19(21)17-20(22)23)16-14-12-10-8-6-4-2;/h2*18H,3-17H2,1-2H3,(H,22,23);/q;;+2/p-2.
What are the key properties of zinc bis(4-octyl-3-oxododecanoate)?
zinc bis(4-octyl-3-oxododecanoate) has a molecular weight of 716.42 g/mol, XLogP of 9.62, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-octyl-3-oxododecanoate) is sourced from PubChem (CID 88804232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).