(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid

C20H32O4 — CID 23639334

IUPAC(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
SMILESCCCCC/C=C\C[C@H]1O[C@@H]1/C=C/C(O)C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m1/s1
InChIKeySGTUOBURCVMACZ-CXCGKAOLSA-N
MW336.47 g/mol
LogP4.40
Rot. Bonds14

About (5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid

(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid (PubChem CID 23639334) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid.

Molecular Properties

Compound Name(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
PubChem CID23639334
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
SMILESCCCCC/C=C\C[C@H]1O[C@@H]1/C=C/C(O)C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m1/s1
InChIKeySGTUOBURCVMACZ-CXCGKAOLSA-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,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid
CID 11954058
(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
methyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
CID 11015057
(5S)-5-hydroxy-5-[(2S,4S,5R)-4-hydroxy-5-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]oxolan-2-yl]pentanoic acid
CID 131840322
(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,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
(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
CID 163195148
(5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid
CID 102313478
(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268

Frequently Asked Questions

What is the IUPAC name of (5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid?
The IUPAC name of (5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid (CID 23639334) is (5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid.
What is the SMILES notation for (5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid?
The canonical SMILES for (5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid is CCCCC/C=C\C[C@H]1O[C@@H]1/C=C/C(O)C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid?
The InChIKey is SGTUOBURCVMACZ-CXCGKAOLSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m1/s1.
What are the key properties of (5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid?
(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic 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,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid is sourced from PubChem (CID 23639334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).