bis(heptadec-2-enoic acid);zinc

C34H64O4Zn — CID 172555643

IUPACbis(heptadec-2-enoic acid);zinc
SMILESCCCCCCCCCCCCCCC=CC(=O)O.CCCCCCCCCCCCCCC=CC(=O)O.[Zn]
InChIInChI=1S/2C17H32O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;/h2*15-16H,2-14H2,1H3,(H,18,19);
InChIKeyILVILVJMLDJOIK-UHFFFAOYSA-N
MW602.27 g/mol
LogP11.43
Rot. Bonds28

About bis(heptadec-2-enoic acid);zinc

bis(heptadec-2-enoic acid);zinc (PubChem CID 172555643) has the molecular formula C34H64O4Zn and a molecular weight of 602.27 g/mol. Its IUPAC name is bis(heptadec-2-enoic acid);zinc.

Molecular Properties

Compound Namebis(heptadec-2-enoic acid);zinc
PubChem CID172555643
Molecular FormulaC34H64O4Zn
Molecular Weight602.27 g/mol
Exact Mass600.41
IUPAC Namebis(heptadec-2-enoic acid);zinc
SMILESCCCCCCCCCCCCCCC=CC(=O)O.CCCCCCCCCCCCCCC=CC(=O)O.[Zn]
InChIInChI=1S/2C17H32O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;/h2*15-16H,2-14H2,1H3,(H,18,19);
InChIKeyILVILVJMLDJOIK-UHFFFAOYSA-N
XLogP11.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.27
LogP ≤ 511.43
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

undec-2-enoic acid
CID 519180
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713
iron;(E)-oct-2-enoic acid
CID 89456364
(E)-oct-2-enoic acid;zirconium
CID 89456417
octadeca-2,11,13-trienoic acid
CID 173322272
CID 158204021
CID 158204021
10-methylheptadec-2-enoic acid
CID 176885853

Frequently Asked Questions

What is the IUPAC name of bis(heptadec-2-enoic acid);zinc?
The IUPAC name of bis(heptadec-2-enoic acid);zinc (CID 172555643) is bis(heptadec-2-enoic acid);zinc.
What is the SMILES notation for bis(heptadec-2-enoic acid);zinc?
The canonical SMILES for bis(heptadec-2-enoic acid);zinc is CCCCCCCCCCCCCCC=CC(=O)O.CCCCCCCCCCCCCCC=CC(=O)O.[Zn].
What is the InChIKey of bis(heptadec-2-enoic acid);zinc?
The InChIKey is ILVILVJMLDJOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H32O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;/h2*15-16H,2-14H2,1H3,(H,18,19);.
What are the key properties of bis(heptadec-2-enoic acid);zinc?
bis(heptadec-2-enoic acid);zinc has a molecular weight of 602.27 g/mol, XLogP of 11.43, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(heptadec-2-enoic acid);zinc is sourced from PubChem (CID 172555643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).