phenacyl octadec-6-enoate

C26H40O3 — CID 71430261

IUPACphenacyl octadec-6-enoate
SMILESCCCCCCCCCCCC=CCCCCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C26H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)29-23-25(27)24-20-17-16-18-21-24/h12-13,16-18,20-21H,2-11,14-15,19,22-23H2,1H3
InChIKeyPVVDJOLAYVHNKN-UHFFFAOYSA-N
MW400.60 g/mol
LogP7.45
Rot. Bonds18

About phenacyl octadec-6-enoate

phenacyl octadec-6-enoate (PubChem CID 71430261) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is phenacyl octadec-6-enoate.

Molecular Properties

Compound Namephenacyl octadec-6-enoate
PubChem CID71430261
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Namephenacyl octadec-6-enoate
SMILESCCCCCCCCCCCC=CCCCCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C26H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)29-23-25(27)24-20-17-16-18-21-24/h12-13,16-18,20-21H,2-11,14-15,19,22-23H2,1H3
InChIKeyPVVDJOLAYVHNKN-UHFFFAOYSA-N
XLogP7.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
CID 90892549
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
[[(Z)-octadec-9-enoyl]oxy-diphenylsilyl] (Z)-octadec-9-enoate
CID 156904919
ethyl octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815

Frequently Asked Questions

What is the IUPAC name of phenacyl octadec-6-enoate?
The IUPAC name of phenacyl octadec-6-enoate (CID 71430261) is phenacyl octadec-6-enoate.
What is the SMILES notation for phenacyl octadec-6-enoate?
The canonical SMILES for phenacyl octadec-6-enoate is CCCCCCCCCCCC=CCCCCC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl octadec-6-enoate?
The InChIKey is PVVDJOLAYVHNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)29-23-25(27)24-20-17-16-18-21-24/h12-13,16-18,20-21H,2-11,14-15,19,22-23H2,1H3.
What are the key properties of phenacyl octadec-6-enoate?
phenacyl octadec-6-enoate has a molecular weight of 400.60 g/mol, XLogP of 7.45, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl octadec-6-enoate is sourced from PubChem (CID 71430261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).