octadecanoic acid;bis(prop-2-enoic acid);zinc

C24H44O6Zn — CID 173129108

IUPACoctadecanoic acid;bis(prop-2-enoic acid);zinc
SMILESC=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Zn]
InChIInChI=1S/C18H36O2.2C3H4O2.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-3(4)5;/h2-17H2,1H3,(H,19,20);2*2H,1H2,(H,4,5);
InChIKeyXFQMPAOAFFPFCB-UHFFFAOYSA-N
MW494.00 g/mol
LogP6.84
Rot. Bonds18

About octadecanoic acid;bis(prop-2-enoic acid);zinc

octadecanoic acid;bis(prop-2-enoic acid);zinc (PubChem CID 173129108) has the molecular formula C24H44O6Zn and a molecular weight of 494.00 g/mol. Its IUPAC name is octadecanoic acid;bis(prop-2-enoic acid);zinc.

Molecular Properties

Compound Nameoctadecanoic acid;bis(prop-2-enoic acid);zinc
PubChem CID173129108
Molecular FormulaC24H44O6Zn
Molecular Weight494.00 g/mol
Exact Mass492.24
IUPAC Nameoctadecanoic acid;bis(prop-2-enoic acid);zinc
SMILESC=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Zn]
InChIInChI=1S/C18H36O2.2C3H4O2.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-3(4)5;/h2-17H2,1H3,(H,19,20);2*2H,1H2,(H,4,5);
InChIKeyXFQMPAOAFFPFCB-UHFFFAOYSA-N
XLogP6.84
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethenol;octadecanoic acid
CID 87216470
decanedioic acid;prop-2-enoic acid
CID 87433899
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
octadecane;octadecanoic acid;zinc
CID 175089240
bis(decanoic acid);zinc
CID 118855949
2-methylbuta-1,3-diene;octanoic acid
CID 87329143
tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid
CID 175843516
ethenylsilane;tetradecanoic acid
CID 158229930
ethenylsilane;tris(tetradecanoic acid)
CID 160771132
ethenylsilane;tris(octadecanoic acid)
CID 159903222
ethene;bis(octadecanoic acid)
CID 158437449

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;bis(prop-2-enoic acid);zinc?
The IUPAC name of octadecanoic acid;bis(prop-2-enoic acid);zinc (CID 173129108) is octadecanoic acid;bis(prop-2-enoic acid);zinc.
What is the SMILES notation for octadecanoic acid;bis(prop-2-enoic acid);zinc?
The canonical SMILES for octadecanoic acid;bis(prop-2-enoic acid);zinc is C=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Zn].
What is the InChIKey of octadecanoic acid;bis(prop-2-enoic acid);zinc?
The InChIKey is XFQMPAOAFFPFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.2C3H4O2.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-3(4)5;/h2-17H2,1H3,(H,19,20);2*2H,1H2,(H,4,5);.
What are the key properties of octadecanoic acid;bis(prop-2-enoic acid);zinc?
octadecanoic acid;bis(prop-2-enoic acid);zinc has a molecular weight of 494.00 g/mol, XLogP of 6.84, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;bis(prop-2-enoic acid);zinc is sourced from PubChem (CID 173129108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).