ethyl 6-oxo-6-phenylhexanoate

C14H18O3 — CID 3681727

IUPACethyl 6-oxo-6-phenylhexanoate
SMILESCCOC(=O)CCCCC(=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-2-17-14(16)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyODRIXXZKVYCRTE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.99
Rot. Bonds7

About ethyl 6-oxo-6-phenylhexanoate

ethyl 6-oxo-6-phenylhexanoate (PubChem CID 3681727) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 6-oxo-6-phenylhexanoate.

Molecular Properties

Compound Nameethyl 6-oxo-6-phenylhexanoate
PubChem CID3681727
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Nameethyl 6-oxo-6-phenylhexanoate
SMILESCCOC(=O)CCCCC(=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-2-17-14(16)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyODRIXXZKVYCRTE-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.99
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 ethyl 6-oxo-6-phenylhexanoate?
The IUPAC name of ethyl 6-oxo-6-phenylhexanoate (CID 3681727) is ethyl 6-oxo-6-phenylhexanoate.
What is the SMILES notation for ethyl 6-oxo-6-phenylhexanoate?
The canonical SMILES for ethyl 6-oxo-6-phenylhexanoate is CCOC(=O)CCCCC(=O)c1ccccc1.
What is the InChIKey of ethyl 6-oxo-6-phenylhexanoate?
The InChIKey is ODRIXXZKVYCRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-17-14(16)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 6-oxo-6-phenylhexanoate?
ethyl 6-oxo-6-phenylhexanoate has a molecular weight of 234.30 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-6-phenylhexanoate is sourced from PubChem (CID 3681727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).