(2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

C20H30O3 — CID 11623865

IUPAC(2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCC/C=C\C[C@@H]1O[C@@H]1/C=C/[C@@H]1C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-10-13-18-19(23-18)16-15-17-12-9-7-8-11-14-20(21)22-17/h6-7,9-10,15-19H,2-5,8,11-14H2,1H3/b9-7-,10-6-,16-15+/t17-,18-,19+/m0/s1
InChIKeyMWTCCFSVIGUOIH-AYUWUTFTSA-N
MW318.46 g/mol
LogP4.88
Rot. Bonds8

About (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

(2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 11623865) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID11623865
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCC/C=C\C[C@@H]1O[C@@H]1/C=C/[C@@H]1C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-10-13-18-19(23-18)16-15-17-12-9-7-8-11-14-20(21)22-17/h6-7,9-10,15-19H,2-5,8,11-14H2,1H3/b9-7-,10-6-,16-15+/t17-,18-,19+/m0/s1
InChIKeyMWTCCFSVIGUOIH-AYUWUTFTSA-N
XLogP4.88
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 11623865) is (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is CCCCC/C=C\C[C@@H]1O[C@@H]1/C=C/[C@@H]1C/C=C\CCCC(=O)O1.
What is the InChIKey of (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is MWTCCFSVIGUOIH-AYUWUTFTSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-10-13-18-19(23-18)16-15-17-12-9-7-8-11-14-20(21)22-17/h6-7,9-10,15-19H,2-5,8,11-14H2,1H3/b9-7-,10-6-,16-15+/t17-,18-,19+/m0/s1.
What are the key properties of (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
(2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 318.46 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-2-[(E)-2-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]ethenyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 11623865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).