(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid

C20H32O4 — CID 11954058

IUPAC(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid
SMILESCCCCCC1OC1/C=C/C(O)C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+
InChIKeyWLMZMBKVRPUYIG-LTCHCNGXSA-N
MW336.47 g/mol
LogP4.40
Rot. Bonds14

About (5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid

(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid (PubChem CID 11954058) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid.

Molecular Properties

Compound Name(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid
PubChem CID11954058
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid
SMILESCCCCCC1OC1/C=C/C(O)C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+
InChIKeyWLMZMBKVRPUYIG-LTCHCNGXSA-N
XLogP4.40
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.40
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5E,9E)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
CID 5353666
(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
CID 23639334
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
(5Z,8R,9E)-8-hydroxy-10-[(2R,3R,5R)-3-hydroxy-5-[(1S)-1-hydroxyhexyl]oxolan-2-yl]deca-5,9-dienoic acid
CID 131840271
(5Z,8R,9Z,11S)-8,11-dihydroxy-11-[(2R,4S,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,9-dienoic acid
CID 131840150
(5Z,8R,9Z,11S)-8,11-dihydroxy-11-[(2S,4R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,9-dienoic acid
CID 131840148
(5Z,8R,9E)-8-hydroxy-10-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]deca-5,9-dienoic acid
CID 131840275
(5Z,8S,9E)-8-hydroxy-10-[(2S,3R,5S)-3-hydroxy-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]deca-5,9-dienoic acid
CID 131840280
(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268
(5Z,8R,9E)-10-[(1R,2S,3S,5R)-3,5-dihydroxy-2-pentylcyclopentyl]-8-hydroxydeca-5,9-dienoic acid
CID 10546074
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid
CID 5283144

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid?
The IUPAC name of (5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid (CID 11954058) is (5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid.
What is the SMILES notation for (5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid?
The canonical SMILES for (5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid is CCCCCC1OC1/C=C/C(O)C/C=C\C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid?
The InChIKey is WLMZMBKVRPUYIG-LTCHCNGXSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+.
What are the key properties of (5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid?
(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid is sourced from PubChem (CID 11954058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).