(3-oxo-3-phenylpropyl) octadecanoate

C27H44O3 — CID 57115638

IUPAC(3-oxo-3-phenylpropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(=O)c1ccccc1
InChIInChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-24-23-26(28)25-20-17-16-18-21-25/h16-18,20-21H,2-15,19,22-24H2,1H3
InChIKeySYIJEPMPUIJUGQ-UHFFFAOYSA-N
MW416.65 g/mol
LogP8.06
Rot. Bonds20

About (3-oxo-3-phenylpropyl) octadecanoate

(3-oxo-3-phenylpropyl) octadecanoate (PubChem CID 57115638) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (3-oxo-3-phenylpropyl) octadecanoate.

Molecular Properties

Compound Name(3-oxo-3-phenylpropyl) octadecanoate
PubChem CID57115638
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(3-oxo-3-phenylpropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(=O)c1ccccc1
InChIInChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-24-23-26(28)25-20-17-16-18-21-25/h16-18,20-21H,2-15,19,22-24H2,1H3
InChIKeySYIJEPMPUIJUGQ-UHFFFAOYSA-N
XLogP8.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.06
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

hexyl 4-oxo-4-phenylbutanoate
CID 12510433
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
1-phenylheptadecan-1-one
CID 577626
3-heptoxy-1-phenylpropan-1-one
CID 116692052
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
phenacyl octadec-6-enoate
CID 71430261
[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate
CID 70839933
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
decyl 5-phenylpentanoate
CID 91723581
5-phenylpentyl octanoate
CID 102283660

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenylpropyl) octadecanoate?
The IUPAC name of (3-oxo-3-phenylpropyl) octadecanoate (CID 57115638) is (3-oxo-3-phenylpropyl) octadecanoate.
What is the SMILES notation for (3-oxo-3-phenylpropyl) octadecanoate?
The canonical SMILES for (3-oxo-3-phenylpropyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC(=O)c1ccccc1.
What is the InChIKey of (3-oxo-3-phenylpropyl) octadecanoate?
The InChIKey is SYIJEPMPUIJUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-24-23-26(28)25-20-17-16-18-21-25/h16-18,20-21H,2-15,19,22-24H2,1H3.
What are the key properties of (3-oxo-3-phenylpropyl) octadecanoate?
(3-oxo-3-phenylpropyl) octadecanoate has a molecular weight of 416.65 g/mol, XLogP of 8.06, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenylpropyl) octadecanoate is sourced from PubChem (CID 57115638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).