(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate

C20H29O3- — CID 72551584

IUPAC(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate
SMILESCCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
InChIInChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-
InChIKeyGPQVVJQEBXAKBJ-JPURVOHMSA-M
MW317.45 g/mol
LogP3.87
Rot. Bonds13

About (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate

(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate (PubChem CID 72551584) has the molecular formula C20H29O3- and a molecular weight of 317.45 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate
PubChem CID72551584
Molecular FormulaC20H29O3-
Molecular Weight317.45 g/mol
Exact Mass317.21
IUPAC Name(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate
SMILESCCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
InChIInChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-
InChIKeyGPQVVJQEBXAKBJ-JPURVOHMSA-M
XLogP3.87
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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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
methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate
CID 78382159
(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,11,14-tetraenoic acid
CID 177444856
(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,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid
CID 102313478
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468
(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)hexadeca-5,8,11,14-tetraenoate?
The IUPAC name of (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate (CID 72551584) is (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate?
The canonical SMILES for (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate is CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-].
What is the InChIKey of (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate?
The InChIKey is GPQVVJQEBXAKBJ-JPURVOHMSA-M. The full InChI is InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-.
What are the key properties of (5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate?
(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate has a molecular weight of 317.45 g/mol, XLogP of 3.87, 13 rotatable bonds, 0 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)hexadeca-5,8,11,14-tetraenoate is sourced from PubChem (CID 72551584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).