phenacyl octadecanoate

C26H42O3 — CID 14178755

IUPACphenacyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C26H42O3/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/h16-18,20-21H,2-15,19,22-23H2,1H3
InChIKeyRXCPVYQZLOGRNO-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.67
Rot. Bonds19

About phenacyl octadecanoate

phenacyl octadecanoate (PubChem CID 14178755) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is phenacyl octadecanoate.

Molecular Properties

Compound Namephenacyl octadecanoate
PubChem CID14178755
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Namephenacyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C26H42O3/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/h16-18,20-21H,2-15,19,22-23H2,1H3
InChIKeyRXCPVYQZLOGRNO-UHFFFAOYSA-N
XLogP7.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenacyl tetradecanoate
CID 15920280
phenacyl octadec-6-enoate
CID 71430261
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
phenacyl (3R)-3-dodecanoyloxytetradecanoate
CID 67359717
1-phenylheptadecan-1-one
CID 577626
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate
CID 155435681
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
benzyl heptadecanoate
CID 522569
[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate
CID 70839933
[2-(furan-2-yl)-2-oxoethyl] octadecanoate
CID 126696522

Frequently Asked Questions

What is the IUPAC name of phenacyl octadecanoate?
The IUPAC name of phenacyl octadecanoate (CID 14178755) is phenacyl octadecanoate.
What is the SMILES notation for phenacyl octadecanoate?
The canonical SMILES for phenacyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl octadecanoate?
The InChIKey is RXCPVYQZLOGRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/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/h16-18,20-21H,2-15,19,22-23H2,1H3.
What are the key properties of phenacyl octadecanoate?
phenacyl octadecanoate has a molecular weight of 402.62 g/mol, XLogP of 7.67, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl octadecanoate is sourced from PubChem (CID 14178755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).