(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid

C20H30O4 — CID 177444856

IUPAC(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid
SMILESCCC1OC1C/C=C\C/C(O)=C/C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-18-19(24-18)15-12-11-14-17(21)13-9-7-5-3-4-6-8-10-16-20(22)23/h4-7,11-13,18-19,21H,2-3,8-10,14-16H2,1H3,(H,22,23)/b6-4-,7-5-,12-11-,17-13-
InChIKeyYMTKSCGJJMQORE-HRAFPKROSA-N
MW334.46 g/mol
LogP5.09
Rot. Bonds13

About (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid

(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid (PubChem CID 177444856) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid
PubChem CID177444856
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid
SMILESCCC1OC1C/C=C\C/C(O)=C/C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-18-19(24-18)15-12-11-14-17(21)13-9-7-5-3-4-6-8-10-16-20(22)23/h4-7,11-13,18-19,21H,2-3,8-10,14-16H2,1H3,(H,22,23)/b6-4-,7-5-,12-11-,17-13-
InChIKeyYMTKSCGJJMQORE-HRAFPKROSA-N
XLogP5.09
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid with MolForge

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Launch Full Analysis

Related Compounds

(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
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
(5E,8E)-10-[(2S,3R)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 11609450
(Z)-7-[(2S,3R)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
CID 124511242
(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate
CID 72551584
(5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid
CID 102313478
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(4Z,7Z)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienoic acid
CID 11638767

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid?
The IUPAC name of (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid (CID 177444856) is (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid?
The canonical SMILES for (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid is CCC1OC1C/C=C\C/C(O)=C/C/C=C\C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid?
The InChIKey is YMTKSCGJJMQORE-HRAFPKROSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-18-19(24-18)15-12-11-14-17(21)13-9-7-5-3-4-6-8-10-16-20(22)23/h4-7,11-13,18-19,21H,2-3,8-10,14-16H2,1H3,(H,22,23)/b6-4-,7-5-,12-11-,17-13-.
What are the key properties of (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid?
(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid has a molecular weight of 334.46 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid is sourced from PubChem (CID 177444856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).