ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate

C19H28O3 — CID 10590631

IUPACethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
SMILESCCOC(=O)CCCCCCCC[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C19H28O3/c1-2-21-18(20)15-11-6-4-3-5-10-14-17-19(22-17)16-12-8-7-9-13-16/h7-9,12-13,17,19H,2-6,10-11,14-15H2,1H3/t17-,19-/m1/s1
InChIKeyCBYIPKUWZSYAOU-IEBWSBKVSA-N
MW304.43 g/mol
LogP4.81
Rot. Bonds11

About ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate

ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate (PubChem CID 10590631) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate.

Molecular Properties

Compound Nameethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
PubChem CID10590631
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nameethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
SMILESCCOC(=O)CCCCCCCC[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C19H28O3/c1-2-21-18(20)15-11-6-4-3-5-10-14-17-19(22-17)16-12-8-7-9-13-16/h7-9,12-13,17,19H,2-6,10-11,14-15H2,1H3/t17-,19-/m1/s1
InChIKeyCBYIPKUWZSYAOU-IEBWSBKVSA-N
XLogP4.81
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
CID 15835903
ethyl 11-(3-methyloxiran-2-yl)undecanoate
CID 101288711
ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288709
ethyl 5-[(6R)-5-methyl-6-phenyl-3,6-dihydro-1,2-dioxin-3-yl]pentanoate
CID 177434994
methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate
CID 71352791
diethyl icosanedioate
CID 5058538
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
ethyl 4-[(4R)-2-oxo-4-phenyloxathiazolidin-3-yl]butanoate
CID 153315857
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate?
The IUPAC name of ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate (CID 10590631) is ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate.
What is the SMILES notation for ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate?
The canonical SMILES for ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate is CCOC(=O)CCCCCCCC[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate?
The InChIKey is CBYIPKUWZSYAOU-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H28O3/c1-2-21-18(20)15-11-6-4-3-5-10-14-17-19(22-17)16-12-8-7-9-13-16/h7-9,12-13,17,19H,2-6,10-11,14-15H2,1H3/t17-,19-/m1/s1.
What are the key properties of ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate?
ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate has a molecular weight of 304.43 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate is sourced from PubChem (CID 10590631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).