[(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate

C36H62O3 — CID 174781786

IUPAC[(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate
SMILESC=CC(CCCCCCC=CCCCCCC)C(=O)OC(=O)C(C=C)CCCCCC/C=C\CCCCCC
InChIInChI=1S/C36H62O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33(7-3)35(37)39-36(38)34(8-4)32-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,17-20,33-34H,3-6,9-16,21-32H2,1-2H3/b19-17-,20-18?
InChIKeyJDNMYOKQJOCWQM-ZZSQLFNXSA-N
MW542.89 g/mol
LogP11.40
Rot. Bonds28

About [(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate

[(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate (PubChem CID 174781786) has the molecular formula C36H62O3 and a molecular weight of 542.89 g/mol. Its IUPAC name is [(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate.

Molecular Properties

Compound Name[(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate
PubChem CID174781786
Molecular FormulaC36H62O3
Molecular Weight542.89 g/mol
Exact Mass542.47
IUPAC Name[(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate
SMILESC=CC(CCCCCCC=CCCCCCC)C(=O)OC(=O)C(C=C)CCCCCC/C=C\CCCCCC
InChIInChI=1S/C36H62O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33(7-3)35(37)39-36(38)34(8-4)32-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,17-20,33-34H,3-6,9-16,21-32H2,1-2H3/b19-17-,20-18?
InChIKeyJDNMYOKQJOCWQM-ZZSQLFNXSA-N
XLogP11.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.89
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethenyloctanoate
CID 12739558
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
4-ethenyl-2-methyloctadecan-3-one
CID 142756514
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-methylundec-4-enoyl 2-methylundec-4-enoate
CID 175429820
(E)-2-hexadecylicos-3-enamide
CID 87517477
(Z)-2-(2-oxoethenyl)octadec-9-enoic acid
CID 87083939
2-hexadecylicos-11-enamide
CID 173011844
8-ethenyldocosan-7-one
CID 142765848
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate?
The IUPAC name of [(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate (CID 174781786) is [(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate.
What is the SMILES notation for [(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate?
The canonical SMILES for [(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate is C=CC(CCCCCCC=CCCCCCC)C(=O)OC(=O)C(C=C)CCCCCC/C=C\CCCCCC.
What is the InChIKey of [(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate?
The InChIKey is JDNMYOKQJOCWQM-ZZSQLFNXSA-N. The full InChI is InChI=1S/C36H62O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33(7-3)35(37)39-36(38)34(8-4)32-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,17-20,33-34H,3-6,9-16,21-32H2,1-2H3/b19-17-,20-18?.
What are the key properties of [(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate?
[(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate has a molecular weight of 542.89 g/mol, XLogP of 11.40, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate is sourced from PubChem (CID 174781786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).