ethenyl 22,22-dimethyltricosanoate

C27H52O2 — CID 141448419

IUPACethenyl 22,22-dimethyltricosanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)(C)C
InChIInChI=1S/C27H52O2/c1-5-29-26(28)24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-27(2,3)4/h5H,1,6-25H2,2-4H3
InChIKeyPDFQAJIQCQZUIZ-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.52
Rot. Bonds21

About ethenyl 22,22-dimethyltricosanoate

ethenyl 22,22-dimethyltricosanoate (PubChem CID 141448419) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is ethenyl 22,22-dimethyltricosanoate.

Molecular Properties

Compound Nameethenyl 22,22-dimethyltricosanoate
PubChem CID141448419
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Nameethenyl 22,22-dimethyltricosanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)(C)C
InChIInChI=1S/C27H52O2/c1-5-29-26(28)24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-27(2,3)4/h5H,1,6-25H2,2-4H3
InChIKeyPDFQAJIQCQZUIZ-UHFFFAOYSA-N
XLogP9.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.52
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 25,25-dimethylhexacosanoate
CID 141448423
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 octacosanoate
CID 54439588
ethenyl heptatriacontanoate
CID 139682782

Frequently Asked Questions

What is the IUPAC name of ethenyl 22,22-dimethyltricosanoate?
The IUPAC name of ethenyl 22,22-dimethyltricosanoate (CID 141448419) is ethenyl 22,22-dimethyltricosanoate.
What is the SMILES notation for ethenyl 22,22-dimethyltricosanoate?
The canonical SMILES for ethenyl 22,22-dimethyltricosanoate is C=COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)(C)C.
What is the InChIKey of ethenyl 22,22-dimethyltricosanoate?
The InChIKey is PDFQAJIQCQZUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-5-29-26(28)24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-27(2,3)4/h5H,1,6-25H2,2-4H3.
What are the key properties of ethenyl 22,22-dimethyltricosanoate?
ethenyl 22,22-dimethyltricosanoate has a molecular weight of 408.71 g/mol, XLogP of 9.52, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 22,22-dimethyltricosanoate is sourced from PubChem (CID 141448419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).