[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate

C26H38O5 — CID 135066312

IUPAC[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate
SMILESCCCCC[C@@H](/C=C/C1OC1CCCCCCCC(=O)OC)OC(=O)c1ccccc1
InChIInChI=1S/C26H38O5/c1-3-4-9-16-22(30-26(28)21-14-10-8-11-15-21)19-20-24-23(31-24)17-12-6-5-7-13-18-25(27)29-2/h8,10-11,14-15,19-20,22-24H,3-7,9,12-13,16-18H2,1-2H3/b20-19+/t22-,23?,24?/m0/s1
InChIKeyUDLGTNXIKURGGZ-QOGHBBRISA-N
MW430.59 g/mol
LogP6.02
Rot. Bonds16

About [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate

[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate (PubChem CID 135066312) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate
PubChem CID135066312
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate
SMILESCCCCC[C@@H](/C=C/C1OC1CCCCCCCC(=O)OC)OC(=O)c1ccccc1
InChIInChI=1S/C26H38O5/c1-3-4-9-16-22(30-26(28)21-14-10-8-11-15-21)19-20-24-23(31-24)17-12-6-5-7-13-18-25(27)29-2/h8,10-11,14-15,19-20,22-24H,3-7,9,12-13,16-18H2,1-2H3/b20-19+/t22-,23?,24?/m0/s1
InChIKeyUDLGTNXIKURGGZ-QOGHBBRISA-N
XLogP6.02
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate
CID 10854198
9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
CID 71375047
[(E)-1-fluorodec-2-en-4-yl] benzoate
CID 12015067
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
[5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate
CID 131861897
[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
CID 10674270
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
1,1'-biphenyl;methyl tetradecanoate
CID 175273282

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate?
The IUPAC name of [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate (CID 135066312) is [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate.
What is the SMILES notation for [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate?
The canonical SMILES for [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate is CCCCC[C@@H](/C=C/C1OC1CCCCCCCC(=O)OC)OC(=O)c1ccccc1.
What is the InChIKey of [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate?
The InChIKey is UDLGTNXIKURGGZ-QOGHBBRISA-N. The full InChI is InChI=1S/C26H38O5/c1-3-4-9-16-22(30-26(28)21-14-10-8-11-15-21)19-20-24-23(31-24)17-12-6-5-7-13-18-25(27)29-2/h8,10-11,14-15,19-20,22-24H,3-7,9,12-13,16-18H2,1-2H3/b20-19+/t22-,23?,24?/m0/s1.
What are the key properties of [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate?
[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate has a molecular weight of 430.59 g/mol, XLogP of 6.02, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate is sourced from PubChem (CID 135066312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).