decyl 4-oxo-4-phenylbutanoate

C20H30O3 — CID 18004142

IUPACdecyl 4-oxo-4-phenylbutanoate
SMILESCCCCCCCCCCOC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-12-17-23-20(22)16-15-19(21)18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3
InChIKeyCTBKEQYDHQVHKU-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.33
Rot. Bonds13

About decyl 4-oxo-4-phenylbutanoate

decyl 4-oxo-4-phenylbutanoate (PubChem CID 18004142) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is decyl 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namedecyl 4-oxo-4-phenylbutanoate
PubChem CID18004142
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Namedecyl 4-oxo-4-phenylbutanoate
SMILESCCCCCCCCCCOC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-12-17-23-20(22)16-15-19(21)18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3
InChIKeyCTBKEQYDHQVHKU-UHFFFAOYSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of decyl 4-oxo-4-phenylbutanoate?
The IUPAC name of decyl 4-oxo-4-phenylbutanoate (CID 18004142) is decyl 4-oxo-4-phenylbutanoate.
What is the SMILES notation for decyl 4-oxo-4-phenylbutanoate?
The canonical SMILES for decyl 4-oxo-4-phenylbutanoate is CCCCCCCCCCOC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of decyl 4-oxo-4-phenylbutanoate?
The InChIKey is CTBKEQYDHQVHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-12-17-23-20(22)16-15-19(21)18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3.
What are the key properties of decyl 4-oxo-4-phenylbutanoate?
decyl 4-oxo-4-phenylbutanoate has a molecular weight of 318.46 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 18004142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).