(Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid

C20H32O5 — CID 171119147

IUPAC(Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid
SMILESCCCCC/C=C\[C@@H](O)C1OC1C1OC1CC/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-4-6-9-12-15(21)18-20(25-18)19-16(24-19)13-10-7-5-8-11-14-17(22)23/h5,7,9,12,15-16,18-21H,2-4,6,8,10-11,13-14H2,1H3,(H,22,23)/b7-5-,12-9-/t15-,16?,18?,19?,20?/m1/s1
InChIKeyNNESHPVDBNUTIY-DFKICKGFSA-N
MW352.47 g/mol
LogP3.61
Rot. Bonds14

About (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid

(Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid (PubChem CID 171119147) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid.

Molecular Properties

Compound Name(Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid
PubChem CID171119147
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid
SMILESCCCCC/C=C\[C@@H](O)C1OC1C1OC1CC/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-4-6-9-12-15(21)18-20(25-18)19-16(24-19)13-10-7-5-8-11-14-17(22)23/h5,7,9,12,15-16,18-21H,2-4,6,8,10-11,13-14H2,1H3,(H,22,23)/b7-5-,12-9-/t15-,16?,18?,19?,20?/m1/s1
InChIKeyNNESHPVDBNUTIY-DFKICKGFSA-N
XLogP3.61
TPSA82.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
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'}

Analyze (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid
CID 156679528
(Z,11R)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 102387704
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
12-(3-butyloxiran-2-yl)dodec-9-enoic acid
CID 142998968
(5E,9E)-hexacosa-5,9-dienoic acid
CID 5312573
(5Z,9Z)-heptacosa-5,9-dienoic acid
CID 44567153
(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
CID 15613193
(5Z,9Z)-triaconta-5,9-dienoic acid
CID 14753662
icosa-5,10,14-trienoic acid
CID 162425903
(5E,9E)-triaconta-5,9-dienoic acid
CID 14753661
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
(Z)-tetradec-5-enoic acid
CID 5312400

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid?
The IUPAC name of (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid (CID 171119147) is (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid.
What is the SMILES notation for (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid?
The canonical SMILES for (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid is CCCCC/C=C\[C@@H](O)C1OC1C1OC1CC/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid?
The InChIKey is NNESHPVDBNUTIY-DFKICKGFSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-4-6-9-12-15(21)18-20(25-18)19-16(24-19)13-10-7-5-8-11-14-17(22)23/h5,7,9,12,15-16,18-21H,2-4,6,8,10-11,13-14H2,1H3,(H,22,23)/b7-5-,12-9-/t15-,16?,18?,19?,20?/m1/s1.
What are the key properties of (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid?
(Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid is sourced from PubChem (CID 171119147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).