[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate

C17H24O4 — CID 139755123

IUPAC[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
SMILESCCCCCC(=O)O[C@H](CC(=O)OCC)c1ccccc1
InChIInChI=1S/C17H24O4/c1-3-5-7-12-16(18)21-15(13-17(19)20-4-2)14-10-8-6-9-11-14/h6,8-11,15H,3-5,7,12-13H2,1-2H3/t15-/m1/s1
InChIKeyDJBYSTAXJBHMJX-OAHLLOKOSA-N
MW292.38 g/mol
LogP3.80
Rot. Bonds9

About [(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate

[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate (PubChem CID 139755123) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate.

Molecular Properties

Compound Name[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
PubChem CID139755123
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
SMILESCCCCCC(=O)O[C@H](CC(=O)OCC)c1ccccc1
InChIInChI=1S/C17H24O4/c1-3-5-7-12-16(18)21-15(13-17(19)20-4-2)14-10-8-6-9-11-14/h6,8-11,15H,3-5,7,12-13H2,1-2H3/t15-/m1/s1
InChIKeyDJBYSTAXJBHMJX-OAHLLOKOSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
CID 3738420
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412
benzhydryl hexacosanoate
CID 23119643
[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride
CID 52993339
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate
CID 11437511
butyl 3-ethoxy-3-phenylpropanoate
CID 174751774
[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate
CID 11353182
5-phenylhexyl hexanoate
CID 101292580
ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate
CID 11033134
6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid
CID 118321626
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate?
The IUPAC name of [(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate (CID 139755123) is [(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate.
What is the SMILES notation for [(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate?
The canonical SMILES for [(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate is CCCCCC(=O)O[C@H](CC(=O)OCC)c1ccccc1.
What is the InChIKey of [(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate?
The InChIKey is DJBYSTAXJBHMJX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-5-7-12-16(18)21-15(13-17(19)20-4-2)14-10-8-6-9-11-14/h6,8-11,15H,3-5,7,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of [(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate?
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate has a molecular weight of 292.38 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate is sourced from PubChem (CID 139755123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).