bis(undec-4-enoic acid);zinc

C22H40O4Zn — CID 172555666

IUPACbis(undec-4-enoic acid);zinc
SMILESCCCCCCC=CCCC(=O)O.CCCCCCC=CCCC(=O)O.[Zn]
InChIInChI=1S/2C11H20O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*7-8H,2-6,9-10H2,1H3,(H,12,13);
InChIKeyGBZRFOXJXUZKRQ-UHFFFAOYSA-N
MW433.95 g/mol
LogP6.75
Rot. Bonds16

About bis(undec-4-enoic acid);zinc

bis(undec-4-enoic acid);zinc (PubChem CID 172555666) has the molecular formula C22H40O4Zn and a molecular weight of 433.95 g/mol. Its IUPAC name is bis(undec-4-enoic acid);zinc.

Molecular Properties

Compound Namebis(undec-4-enoic acid);zinc
PubChem CID172555666
Molecular FormulaC22H40O4Zn
Molecular Weight433.95 g/mol
Exact Mass432.22
IUPAC Namebis(undec-4-enoic acid);zinc
SMILESCCCCCCC=CCCC(=O)O.CCCCCCC=CCCC(=O)O.[Zn]
InChIInChI=1S/2C11H20O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*7-8H,2-6,9-10H2,1H3,(H,12,13);
InChIKeyGBZRFOXJXUZKRQ-UHFFFAOYSA-N
XLogP6.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.95
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptadec-4-enoic acid
CID 56621766
(Z)-tetradec-4-enoic acid
CID 5312399
docos-4-enoic acid
CID 56621449
nonadec-4-enoic acid
CID 56637756
icosa-4,10,14-trienoic acid
CID 162425838
(4E,7Z)-hexadeca-4,7-dienoic acid
CID 138137773
bis(hexadec-8-enoic acid);zinc
CID 172555663
octadec-9-enoic acid;zinc
CID 76541114
bis(octadec-12-enoic acid);zinc
CID 172555668
(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-octacosa-4,7,10,13,16,19,22-heptaenoic acid
CID 14647893
(4E,7Z,10Z,13Z,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 122651983
(4E,7E,10E,13E,16Z)-docosa-4,7,10,13,16-pentaenoic acid
CID 122652087

Frequently Asked Questions

What is the IUPAC name of bis(undec-4-enoic acid);zinc?
The IUPAC name of bis(undec-4-enoic acid);zinc (CID 172555666) is bis(undec-4-enoic acid);zinc.
What is the SMILES notation for bis(undec-4-enoic acid);zinc?
The canonical SMILES for bis(undec-4-enoic acid);zinc is CCCCCCC=CCCC(=O)O.CCCCCCC=CCCC(=O)O.[Zn].
What is the InChIKey of bis(undec-4-enoic acid);zinc?
The InChIKey is GBZRFOXJXUZKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*7-8H,2-6,9-10H2,1H3,(H,12,13);.
What are the key properties of bis(undec-4-enoic acid);zinc?
bis(undec-4-enoic acid);zinc has a molecular weight of 433.95 g/mol, XLogP of 6.75, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(undec-4-enoic acid);zinc is sourced from PubChem (CID 172555666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).