(5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid

C20H30O4 — CID 102313478

IUPAC(5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid
SMILESCC[C@@H]1O[C@@H]1C/C=C\C[C@H](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/h4-7,9,11-13,17-19,21H,2-3,8,10,14-16H2,1H3,(H,22,23)/b6-4-,7-5-,12-11-,13-9+/t17-,18+,19-/m1/s1
InChIKeyDETWGKSJNGPSDH-UIBPCOCKSA-N
MW334.46 g/mol
LogP4.17
Rot. Bonds13

About (5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid

(5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid (PubChem CID 102313478) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid.

Molecular Properties

Compound Name(5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid
PubChem CID102313478
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid
SMILESCC[C@@H]1O[C@@H]1C/C=C\C[C@H](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/h4-7,9,11-13,17-19,21H,2-3,8,10,14-16H2,1H3,(H,22,23)/b6-4-,7-5-,12-11-,13-9+/t17-,18+,19-/m1/s1
InChIKeyDETWGKSJNGPSDH-UIBPCOCKSA-N
XLogP4.17
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

11-hydroxyicosa-5,8,12,14,17-pentaenoic acid
CID 53394253
(5E,8E,11E,13E,15S,17E)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid
CID 71771411
(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
(10R)-10-hydroxydocosa-7,11,13,16,19-pentaenoic acid
CID 71446611
(8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-8,11,13,17-tetraenoic acid
CID 118042403
(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268
(5Z,8Z,12E,14Z,16E)-11,18-dihydroxyicosa-5,8,12,14,16-pentaenoic acid
CID 70698743
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
(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid
CID 177444856

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid?
The IUPAC name of (5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid (CID 102313478) is (5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid.
What is the SMILES notation for (5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid?
The canonical SMILES for (5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid is CC[C@@H]1O[C@@H]1C/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid?
The InChIKey is DETWGKSJNGPSDH-UIBPCOCKSA-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/h4-7,9,11-13,17-19,21H,2-3,8,10,14-16H2,1H3,(H,22,23)/b6-4-,7-5-,12-11-,13-9+/t17-,18+,19-/m1/s1.
What are the key properties of (5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid?
(5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.17, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid is sourced from PubChem (CID 102313478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).