zinc bis(4-octadecoxy-4-oxobutanoate)

C44H82O8Zn — CID 86733580

IUPACzinc bis(4-octadecoxy-4-oxobutanoate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C22H42O4.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h2*2-20H2,1H3,(H,23,24);/q;;+2/p-2
InChIKeyKLXHLNVCSFSMED-UHFFFAOYSA-L
MW804.52 g/mol
LogP10.64
Rot. Bonds40

About zinc bis(4-octadecoxy-4-oxobutanoate)

zinc bis(4-octadecoxy-4-oxobutanoate) (PubChem CID 86733580) has the molecular formula C44H82O8Zn and a molecular weight of 804.52 g/mol. Its IUPAC name is zinc bis(4-octadecoxy-4-oxobutanoate).

Molecular Properties

Compound Namezinc bis(4-octadecoxy-4-oxobutanoate)
PubChem CID86733580
Molecular FormulaC44H82O8Zn
Molecular Weight804.52 g/mol
Exact Mass802.53
IUPAC Namezinc bis(4-octadecoxy-4-oxobutanoate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C22H42O4.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h2*2-20H2,1H3,(H,23,24);/q;;+2/p-2
InChIKeyKLXHLNVCSFSMED-UHFFFAOYSA-L
XLogP10.64
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.52
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;butanedioate;dihexyl butanedioate
CID 175362616
potassium 4-oxo-4-undecoxybutanoate
CID 102118495
disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate
CID 25139860
bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))
CID 22413099

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-octadecoxy-4-oxobutanoate)?
The IUPAC name of zinc bis(4-octadecoxy-4-oxobutanoate) (CID 86733580) is zinc bis(4-octadecoxy-4-oxobutanoate).
What is the SMILES notation for zinc bis(4-octadecoxy-4-oxobutanoate)?
The canonical SMILES for zinc bis(4-octadecoxy-4-oxobutanoate) is CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(4-octadecoxy-4-oxobutanoate)?
The InChIKey is KLXHLNVCSFSMED-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H42O4.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h2*2-20H2,1H3,(H,23,24);/q;;+2/p-2.
What are the key properties of zinc bis(4-octadecoxy-4-oxobutanoate)?
zinc bis(4-octadecoxy-4-oxobutanoate) has a molecular weight of 804.52 g/mol, XLogP of 10.64, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-octadecoxy-4-oxobutanoate) is sourced from PubChem (CID 86733580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).