[(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate

C19H34O3 — CID 46189709

IUPAC[(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate
SMILESCCCC[C@@H](/C=C(\C)C[C@@H](CC)[C@H]1O[C@@H]1COC(C)=O)CC
InChIInChI=1S/C19H34O3/c1-6-9-10-16(7-2)11-14(4)12-17(8-3)19-18(22-19)13-21-15(5)20/h11,16-19H,6-10,12-13H2,1-5H3/b14-11+/t16-,17+,18+,19+/m0/s1
InChIKeyJRGZKBZBFJOLAG-RXINZPBFSA-N
MW310.48 g/mol
LogP4.90
Rot. Bonds11

About [(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate

[(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate (PubChem CID 46189709) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is [(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate
PubChem CID46189709
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name[(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate
SMILESCCCC[C@@H](/C=C(\C)C[C@@H](CC)[C@H]1O[C@@H]1COC(C)=O)CC
InChIInChI=1S/C19H34O3/c1-6-9-10-16(7-2)11-14(4)12-17(8-3)19-18(22-19)13-21-15(5)20/h11,16-19H,6-10,12-13H2,1-5H3/b14-11+/t16-,17+,18+,19+/m0/s1
InChIKeyJRGZKBZBFJOLAG-RXINZPBFSA-N
XLogP4.90
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate (CID 46189709) is [(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate is CCCC[C@@H](/C=C(\C)C[C@@H](CC)[C@H]1O[C@@H]1COC(C)=O)CC.
What is the InChIKey of [(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate?
The InChIKey is JRGZKBZBFJOLAG-RXINZPBFSA-N. The full InChI is InChI=1S/C19H34O3/c1-6-9-10-16(7-2)11-14(4)12-17(8-3)19-18(22-19)13-21-15(5)20/h11,16-19H,6-10,12-13H2,1-5H3/b14-11+/t16-,17+,18+,19+/m0/s1.
What are the key properties of [(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate?
[(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate has a molecular weight of 310.48 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[(E,3R,7S)-7-ethyl-5-methylundec-5-en-3-yl]oxiran-2-yl]methyl acetate is sourced from PubChem (CID 46189709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).