phenacyl tetradecanoate

C22H34O3 — CID 15920280

IUPACphenacyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)25-19-21(23)20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3
InChIKeyHQZJYPHJIRZHDH-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.11
Rot. Bonds15

About phenacyl tetradecanoate

phenacyl tetradecanoate (PubChem CID 15920280) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is phenacyl tetradecanoate.

Molecular Properties

Compound Namephenacyl tetradecanoate
PubChem CID15920280
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Namephenacyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)25-19-21(23)20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3
InChIKeyHQZJYPHJIRZHDH-UHFFFAOYSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.11
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 octadecanoate
CID 14178755
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 tetradecanoate?
The IUPAC name of phenacyl tetradecanoate (CID 15920280) is phenacyl tetradecanoate.
What is the SMILES notation for phenacyl tetradecanoate?
The canonical SMILES for phenacyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl tetradecanoate?
The InChIKey is HQZJYPHJIRZHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)25-19-21(23)20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3.
What are the key properties of phenacyl tetradecanoate?
phenacyl tetradecanoate has a molecular weight of 346.51 g/mol, XLogP of 6.11, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl tetradecanoate is sourced from PubChem (CID 15920280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).