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

C20H31O4- — CID 21158465

IUPAC(5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate
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)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1
InChIKeySGTUOBURCVMACZ-CIQDQOFUSA-M
MW335.46 g/mol
LogP3.06
Rot. Bonds14

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

(5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate (PubChem CID 21158465) has the molecular formula C20H31O4- and a molecular weight of 335.46 g/mol. Its IUPAC name is (5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate.

Molecular Properties

Compound Name(5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate
PubChem CID21158465
Molecular FormulaC20H31O4-
Molecular Weight335.46 g/mol
Exact Mass335.22
IUPAC Name(5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate
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)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1
InChIKeySGTUOBURCVMACZ-CIQDQOFUSA-M
XLogP3.06
TPSA72.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

8,9-Epoxyeicosatrienoic acid
CID 5283203
Hepoxilin B3
CID 16759353
11,12-Eet
CID 5283204
Hepoxilin A3
CID 5283211
16(R)-Hete
CID 9548884
14,15-Ep-11-HETrE
CID 11954058
14(15)-EpETE
CID 16061088
17R,18S-EpETE
CID 5282277
Trioxilin A3
CID 5283208
15H-11,12-Eeta
CID 11954042
11S,12R-EpETrE
CID 40490664
17(18)-EpETE
CID 16061089

Frequently Asked Questions

What is the IUPAC name of (5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate?
The IUPAC name of (5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate (CID 21158465) is (5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate.
What is the SMILES notation for (5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate?
The canonical SMILES for (5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate 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,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate?
The InChIKey is SGTUOBURCVMACZ-CIQDQOFUSA-M. 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)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1.
What are the key properties of (5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate?
(5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate has a molecular weight of 335.46 g/mol, XLogP of 3.06, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate is sourced from PubChem (CID 21158465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).