ethenyl 25,25-dimethylhexacosanoate

C30H58O2 — CID 141448423

IUPACethenyl 25,25-dimethylhexacosanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC(C)(C)C
InChIInChI=1S/C30H58O2/c1-5-32-29(31)27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30(2,3)4/h5H,1,6-28H2,2-4H3
InChIKeyJHKVCRJEZFFHFE-UHFFFAOYSA-N
MW450.79 g/mol
LogP10.69
Rot. Bonds24

About ethenyl 25,25-dimethylhexacosanoate

ethenyl 25,25-dimethylhexacosanoate (PubChem CID 141448423) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is ethenyl 25,25-dimethylhexacosanoate.

Molecular Properties

Compound Nameethenyl 25,25-dimethylhexacosanoate
PubChem CID141448423
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Nameethenyl 25,25-dimethylhexacosanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC(C)(C)C
InChIInChI=1S/C30H58O2/c1-5-32-29(31)27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30(2,3)4/h5H,1,6-28H2,2-4H3
InChIKeyJHKVCRJEZFFHFE-UHFFFAOYSA-N
XLogP10.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 510.69
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 22,22-dimethyltricosanoate
CID 141448419
ethene;ethenyl 7,7-dimethyloctanoate
CID 160753731
acetic acid;ethenyl 16,16-dimethylheptadecanoate
CID 174796170
acetic acid;ethenyl 23,23-dimethyltetracosanoate
CID 174796140
chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate
CID 175326243
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
7,7-dimethyloctanoic acid;ethene;ethenyl propanoate
CID 174397854
bis(ethenyl) hexanedioate
CID 19997
but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate
CID 173426194
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
ethenyl heptatriacontanoate
CID 139682782
ethenyl tetracontanoate
CID 139682936

Frequently Asked Questions

What is the IUPAC name of ethenyl 25,25-dimethylhexacosanoate?
The IUPAC name of ethenyl 25,25-dimethylhexacosanoate (CID 141448423) is ethenyl 25,25-dimethylhexacosanoate.
What is the SMILES notation for ethenyl 25,25-dimethylhexacosanoate?
The canonical SMILES for ethenyl 25,25-dimethylhexacosanoate is C=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC(C)(C)C.
What is the InChIKey of ethenyl 25,25-dimethylhexacosanoate?
The InChIKey is JHKVCRJEZFFHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2/c1-5-32-29(31)27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30(2,3)4/h5H,1,6-28H2,2-4H3.
What are the key properties of ethenyl 25,25-dimethylhexacosanoate?
ethenyl 25,25-dimethylhexacosanoate has a molecular weight of 450.79 g/mol, XLogP of 10.69, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 25,25-dimethylhexacosanoate is sourced from PubChem (CID 141448423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).