(4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid

C22H30O3 — CID 88956918

IUPAC(4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid
SMILESCC/C=C\C[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,10-15,18,20-21H,2,4,9,16-17,19H2,1H3,(H,23,24)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21-/m0/s1
InChIKeyXLYRHVKBJYDBOS-JTFGAIIUSA-N
MW342.48 g/mol
LogP5.54
Rot. Bonds13

About (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid

(4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid (PubChem CID 88956918) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid.

Molecular Properties

Compound Name(4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid
PubChem CID88956918
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid
SMILESCC/C=C\C[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,10-15,18,20-21H,2,4,9,16-17,19H2,1H3,(H,23,24)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21-/m0/s1
InChIKeyXLYRHVKBJYDBOS-JTFGAIIUSA-N
XLogP5.54
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid?
The IUPAC name of (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid (CID 88956918) is (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid.
What is the SMILES notation for (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid?
The canonical SMILES for (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid is CC/C=C\C[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\C/C=C\CCC(=O)O.
What is the InChIKey of (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid?
The InChIKey is XLYRHVKBJYDBOS-JTFGAIIUSA-N. The full InChI is InChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,10-15,18,20-21H,2,4,9,16-17,19H2,1H3,(H,23,24)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21-/m0/s1.
What are the key properties of (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid?
(4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid has a molecular weight of 342.48 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid is sourced from PubChem (CID 88956918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).