ethenyl henpentacontanoate

C53H104O2 — CID 139683011

IUPACethenyl henpentacontanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H104O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53(54)55-4-2/h4H,2-3,5-52H2,1H3
InChIKeySLBAHMWOEDCLMK-UHFFFAOYSA-N
MW773.41 g/mol
LogP19.81
Rot. Bonds50

About ethenyl henpentacontanoate

ethenyl henpentacontanoate (PubChem CID 139683011) has the molecular formula C53H104O2 and a molecular weight of 773.41 g/mol. Its IUPAC name is ethenyl henpentacontanoate.

Molecular Properties

Compound Nameethenyl henpentacontanoate
PubChem CID139683011
Molecular FormulaC53H104O2
Molecular Weight773.41 g/mol
Exact Mass772.80
IUPAC Nameethenyl henpentacontanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H104O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53(54)55-4-2/h4H,2-3,5-52H2,1H3
InChIKeySLBAHMWOEDCLMK-UHFFFAOYSA-N
XLogP19.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.41
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethenyl octacosanoate
CID 54439588
ethenyl heptatriacontanoate
CID 139682782
ethenyl tetracontanoate
CID 139682936
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
acetic acid;ethenyl octadecanoate
CID 87067593
ethenyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87157382
bis(ethenyl) hexanedioate
CID 19997
ethenyl pentanoate;methoxyethene
CID 174843256
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
formyl docosanoate
CID 87130713
formyl heptanoate
CID 57242473
1,2-bis(ethenyl)benzene;ethenyl octadecanoate
CID 70147414

Frequently Asked Questions

What is the IUPAC name of ethenyl henpentacontanoate?
The IUPAC name of ethenyl henpentacontanoate (CID 139683011) is ethenyl henpentacontanoate.
What is the SMILES notation for ethenyl henpentacontanoate?
The canonical SMILES for ethenyl henpentacontanoate is C=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of ethenyl henpentacontanoate?
The InChIKey is SLBAHMWOEDCLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53(54)55-4-2/h4H,2-3,5-52H2,1H3.
What are the key properties of ethenyl henpentacontanoate?
ethenyl henpentacontanoate has a molecular weight of 773.41 g/mol, XLogP of 19.81, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl henpentacontanoate is sourced from PubChem (CID 139683011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).