(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one

C72H130O2 — CID 158497587

About (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one

(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one (PubChem CID 158497587) has the molecular formula C72H130O2 and a molecular weight of 1027.83 g/mol. Its IUPAC name is (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one.

Molecular Properties

• Compound Name: (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
• PubChem CID: 158497587
• Molecular Formula: C72H130O2
• Molecular Weight: 1027.83 g/mol
• Exact Mass: 1027.01
• IUPAC Name: (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC(O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C36H66O.C36H64O/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,36-37H,3-10,15-16,21-35H2,1-2H3;11-14,17-20H,3-10,15-16,21-35H2,1-2H3/b2*13-11-,14-12-,19-17-,20-18-
• InChIKey: HJMICJAPINMQMZ-WELCXFMGSA-N
• XLogP: 24.94
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 58
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.83
LogP ≤ 5	24.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one?

The IUPAC name of (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one (CID 158497587) is (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one.

What is the SMILES notation for (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one?

The canonical SMILES for (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC(O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one?

The InChIKey is HJMICJAPINMQMZ-WELCXFMGSA-N. The full InChI is InChI=1S/C36H66O.C36H64O/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,36-37H,3-10,15-16,21-35H2,1-2H3;11-14,17-20H,3-10,15-16,21-35H2,1-2H3/b2*13-11-,14-12-,19-17-,20-18-.

What are the key properties of (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one?

(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one has a molecular weight of 1027.83 g/mol, XLogP of 24.94, 58 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one is sourced from PubChem (CID 158497587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).