15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid

C22H30O3 — CID 90854616

IUPAC15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid
SMILESCCC=CC[C@H]1O[C@@H]1C=CC=CC=CCC=CCC=CCCC(=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)/t20-,21-/m1/s1
InChIKeyXLYRHVKBJYDBOS-NHCUHLMSSA-N
MW342.48 g/mol
LogP5.54
Rot. Bonds13

About 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid

15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid (PubChem CID 90854616) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid.

Molecular Properties

Compound Name15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid
PubChem CID90854616
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid
SMILESCCC=CC[C@H]1O[C@@H]1C=CC=CC=CCC=CCC=CCCC(=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)/t20-,21-/m1/s1
InChIKeyXLYRHVKBJYDBOS-NHCUHLMSSA-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 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid with MolForge

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Related Compounds

(4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid
CID 25259380
(4Z,7Z)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienoic acid
CID 11638767
docosa-4,6,8,10,13,16,19-heptaenoic acid
CID 72820613
18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid
CID 53394075
18-[(2R,3S)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoic acid
CID 171319447
docosa-4,8,10,13,16,19-hexaenoic acid
CID 91377842
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679

Frequently Asked Questions

What is the IUPAC name of 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid?
The IUPAC name of 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid (CID 90854616) is 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid.
What is the SMILES notation for 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid?
The canonical SMILES for 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid is CCC=CC[C@H]1O[C@@H]1C=CC=CC=CCC=CCC=CCCC(=O)O.
What is the InChIKey of 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid?
The InChIKey is XLYRHVKBJYDBOS-NHCUHLMSSA-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)/t20-,21-/m1/s1.
What are the key properties of 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid?
15-[(2R,3R)-3-pent-2-enyloxiran-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 15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid is sourced from PubChem (CID 90854616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).