ethenyl tetracontanoate

C42H82O2 — CID 139682936

IUPACethenyl tetracontanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O2/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)44-4-2/h4H,2-3,5-41H2,1H3
InChIKeyFUOBAYPTKBMYJG-UHFFFAOYSA-N
MW619.12 g/mol
LogP15.52
Rot. Bonds39

About ethenyl tetracontanoate

ethenyl tetracontanoate (PubChem CID 139682936) has the molecular formula C42H82O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is ethenyl tetracontanoate.

Molecular Properties

Compound Nameethenyl tetracontanoate
PubChem CID139682936
Molecular FormulaC42H82O2
Molecular Weight619.12 g/mol
Exact Mass618.63
IUPAC Nameethenyl tetracontanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O2/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)44-4-2/h4H,2-3,5-41H2,1H3
InChIKeyFUOBAYPTKBMYJG-UHFFFAOYSA-N
XLogP15.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 515.52
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 henpentacontanoate
CID 139683011
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
formyl docosanoate
CID 87130713
formyl heptanoate
CID 57242473
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
1,2-bis(ethenyl)benzene;ethenyl octadecanoate
CID 70147414

Frequently Asked Questions

What is the IUPAC name of ethenyl tetracontanoate?
The IUPAC name of ethenyl tetracontanoate (CID 139682936) is ethenyl tetracontanoate.
What is the SMILES notation for ethenyl tetracontanoate?
The canonical SMILES for ethenyl tetracontanoate is C=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of ethenyl tetracontanoate?
The InChIKey is FUOBAYPTKBMYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O2/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)44-4-2/h4H,2-3,5-41H2,1H3.
What are the key properties of ethenyl tetracontanoate?
ethenyl tetracontanoate has a molecular weight of 619.12 g/mol, XLogP of 15.52, 39 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl tetracontanoate is sourced from PubChem (CID 139682936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).