(2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid

C20H30O5 — CID 53262794

IUPAC(2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid
SMILESC/C(=C\CO)CC/C=C(\C)C(=O)OC/C=C(\C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C20H30O5/c1-15(11-13-21)7-6-10-18(4)20(24)25-14-12-16(2)8-5-9-17(3)19(22)23/h9-12,21H,5-8,13-14H2,1-4H3,(H,22,23)/b15-11+,16-12+,17-9+,18-10+
InChIKeyQOEZNNVCUUKXPK-KXXJHGMOSA-N
MW350.46 g/mol
LogP3.95
Rot. Bonds11

About (2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid

(2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid (PubChem CID 53262794) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid
PubChem CID53262794
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid
SMILESC/C(=C\CO)CC/C=C(\C)C(=O)OC/C=C(\C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C20H30O5/c1-15(11-13-21)7-6-10-18(4)20(24)25-14-12-16(2)8-5-9-17(3)19(22)23/h9-12,21H,5-8,13-14H2,1-4H3,(H,22,23)/b15-11+,16-12+,17-9+,18-10+
InChIKeyQOEZNNVCUUKXPK-KXXJHGMOSA-N
XLogP3.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid?
The IUPAC name of (2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid (CID 53262794) is (2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid.
What is the SMILES notation for (2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid?
The canonical SMILES for (2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid is C/C(=C\CO)CC/C=C(\C)C(=O)OC/C=C(\C)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid?
The InChIKey is QOEZNNVCUUKXPK-KXXJHGMOSA-N. The full InChI is InChI=1S/C20H30O5/c1-15(11-13-21)7-6-10-18(4)20(24)25-14-12-16(2)8-5-9-17(3)19(22)23/h9-12,21H,5-8,13-14H2,1-4H3,(H,22,23)/b15-11+,16-12+,17-9+,18-10+.
What are the key properties of (2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid?
(2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-8-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy-2,6-dimethylocta-2,6-dienoic acid is sourced from PubChem (CID 53262794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).