ethenyl 20-phenylicos-19-enoate

C28H44O2 — CID 141418818

IUPACethenyl 20-phenylicos-19-enoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCC=Cc1ccccc1
InChIInChI=1S/C28H44O2/c1-2-30-28(29)26-22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-24-20-18-21-25-27/h2,18-21,23-25H,1,3-17,22,26H2
InChIKeyVXYPQVBDTSLUKS-UHFFFAOYSA-N
MW412.66 g/mol
LogP9.02
Rot. Bonds20

About ethenyl 20-phenylicos-19-enoate

ethenyl 20-phenylicos-19-enoate (PubChem CID 141418818) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is ethenyl 20-phenylicos-19-enoate.

Molecular Properties

Compound Nameethenyl 20-phenylicos-19-enoate
PubChem CID141418818
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Nameethenyl 20-phenylicos-19-enoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCC=Cc1ccccc1
InChIInChI=1S/C28H44O2/c1-2-30-28(29)26-22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-24-20-18-21-25-27/h2,18-21,23-25H,1,3-17,22,26H2
InChIKeyVXYPQVBDTSLUKS-UHFFFAOYSA-N
XLogP9.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 59.02
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

ethyl (E)-8-phenyloct-7-enoate
CID 139263664
3-phenylprop-2-enyl undec-10-enoate
CID 5058041
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
(E)-1,7-diphenylhept-6-en-1-one
CID 5369755
bis(ethenyl) hexanedioate
CID 19997
6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
ethenyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87157382
(E)-9-phenylnon-8-en-1-ol
CID 10489025
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
30-ethenoxy-30-oxotriacontanoic acid
CID 139682683
11-ethenoxy-11-oxoundecanoic acid
CID 139682785

Frequently Asked Questions

What is the IUPAC name of ethenyl 20-phenylicos-19-enoate?
The IUPAC name of ethenyl 20-phenylicos-19-enoate (CID 141418818) is ethenyl 20-phenylicos-19-enoate.
What is the SMILES notation for ethenyl 20-phenylicos-19-enoate?
The canonical SMILES for ethenyl 20-phenylicos-19-enoate is C=COC(=O)CCCCCCCCCCCCCCCCCC=Cc1ccccc1.
What is the InChIKey of ethenyl 20-phenylicos-19-enoate?
The InChIKey is VXYPQVBDTSLUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-2-30-28(29)26-22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-24-20-18-21-25-27/h2,18-21,23-25H,1,3-17,22,26H2.
What are the key properties of ethenyl 20-phenylicos-19-enoate?
ethenyl 20-phenylicos-19-enoate has a molecular weight of 412.66 g/mol, XLogP of 9.02, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 20-phenylicos-19-enoate is sourced from PubChem (CID 141418818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).