(4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid

C22H30O3 — CID 25259380

IUPAC(4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid
SMILESCCC1OC1/C=C/C=C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
InChIInChI=1S/C22H30O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,12-16,18,20-21H,2,5-6,11,17,19H2,1H3,(H,23,24)/b4-3+,9-7+,10-8+,14-12+,15-13+,18-16+
InChIKeyZTHDMJOFORISOD-CVIZDDFDSA-N
MW342.48 g/mol
LogP5.54
Rot. Bonds13

About (4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid

(4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid (PubChem CID 25259380) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid.

Molecular Properties

Compound Name(4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid
PubChem CID25259380
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid
SMILESCCC1OC1/C=C/C=C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
InChIInChI=1S/C22H30O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,12-16,18,20-21H,2,5-6,11,17,19H2,1H3,(H,23,24)/b4-3+,9-7+,10-8+,14-12+,15-13+,18-16+
InChIKeyZTHDMJOFORISOD-CVIZDDFDSA-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'}

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Related Compounds

15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid
CID 90854616
docosa-4,6,8,10,13,16,19-heptaenoic acid
CID 72820613
18-[(2R,3S)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoic acid
CID 171319447
18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid
CID 53394075
docosa-4,8,10,13,16,19-hexaenoic acid
CID 91377842
3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid
CID 88928257
(4Z,7Z)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienoic acid
CID 11638767
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072

Frequently Asked Questions

What is the IUPAC name of (4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid?
The IUPAC name of (4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid (CID 25259380) is (4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid.
What is the SMILES notation for (4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid?
The canonical SMILES for (4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid is CCC1OC1/C=C/C=C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O.
What is the InChIKey of (4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid?
The InChIKey is ZTHDMJOFORISOD-CVIZDDFDSA-N. The full InChI is InChI=1S/C22H30O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,12-16,18,20-21H,2,5-6,11,17,19H2,1H3,(H,23,24)/b4-3+,9-7+,10-8+,14-12+,15-13+,18-16+.
What are the key properties of (4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid?
(4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic 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 (4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid is sourced from PubChem (CID 25259380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).