(3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol

C22H34O2 — CID 59372848

About (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol

(3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol (PubChem CID 59372848) has the molecular formula C22H34O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol.

Molecular Properties

• Compound Name: (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol
• PubChem CID: 59372848
• Molecular Formula: C22H34O2
• Molecular Weight: 334.54 g/mol
• Exact Mass: 334.28
• IUPAC Name: (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol
• SMILES: [2H]C(/C=C/[C@@H](O)C/C=C\CC)=C(\[2H])C/C([2H])=C([2H])\C=C\[C@@H](O)C/C=C\CCC
• InChI: InChI=1S/C22H34O2/c1-3-5-7-14-18-22(24)20-16-12-10-8-9-11-15-19-21(23)17-13-6-4-2/h6-7,9-16,19-24H,3-5,8,17-18H2,1-2H3/b11-9-,12-10-,13-6-,14-7-,19-15+,20-16+/t21-,22-/m0/s1/i9D,10D,11D,12D
• InChIKey: VORCNQDCRCKQSM-RMFRRFARSA-N
• XLogP: 5.43
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.54
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol?

The IUPAC name of (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol (CID 59372848) is (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol.

What is the SMILES notation for (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol?

The canonical SMILES for (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol is [2H]C(/C=C/[C@@H](O)C/C=C\CC)=C(\[2H])C/C([2H])=C([2H])\C=C\[C@@H](O)C/C=C\CCC.

What is the InChIKey of (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol?

The InChIKey is VORCNQDCRCKQSM-RMFRRFARSA-N. The full InChI is InChI=1S/C22H34O2/c1-3-5-7-14-18-22(24)20-16-12-10-8-9-11-15-19-21(23)17-13-6-4-2/h6-7,9-16,19-24H,3-5,8,17-18H2,1-2H3/b11-9-,12-10-,13-6-,14-7-,19-15+,20-16+/t21-,22-/m0/s1/i9D,10D,11D,12D.

What are the key properties of (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol?

(3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol has a molecular weight of 334.54 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6S,7E,9Z,12Z,14E,16S,18Z)-9,10,12,13-tetradeuteriodocosa-3,7,9,12,14,18-hexaene-6,16-diol is sourced from PubChem (CID 59372848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).