bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate

C42H72O10 — CID 141133574

About bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate

bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate (PubChem CID 141133574) has the molecular formula C42H72O10 and a molecular weight of 737.03 g/mol. Its IUPAC name is bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate.

Molecular Properties

• Compound Name: bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate
• PubChem CID: 141133574
• Molecular Formula: C42H72O10
• Molecular Weight: 737.03 g/mol
• Exact Mass: 736.51
• IUPAC Name: bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCC(C(=O)OC(=O)C(O)CO)C(CCCCCC/C=C\CCCCCCCC)C(=O)OC(=O)C(O)CO
• InChI: InChI=1S/C42H72O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39(47)51-41(49)37(45)33-43)36(40(48)52-42(50)38(46)34-44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,35-38,43-46H,3-10,12,14-16,21-34H2,1-2H3/b13-11-,19-17-,20-18-
• InChIKey: DUPNLEQULGXGRZ-LTEAFHAISA-N
• XLogP: 8.14
• TPSA: 167.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.03
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate?

The IUPAC name of bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate (CID 141133574) is bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate.

What is the SMILES notation for bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate?

The canonical SMILES for bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate is CCCCC/C=C\C/C=C\CCCCCCC(C(=O)OC(=O)C(O)CO)C(CCCCCC/C=C\CCCCCCCC)C(=O)OC(=O)C(O)CO.

What is the InChIKey of bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate?

The InChIKey is DUPNLEQULGXGRZ-LTEAFHAISA-N. The full InChI is InChI=1S/C42H72O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39(47)51-41(49)37(45)33-43)36(40(48)52-42(50)38(46)34-44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,35-38,43-46H,3-10,12,14-16,21-34H2,1-2H3/b13-11-,19-17-,20-18-.

What are the key properties of bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate?

bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate has a molecular weight of 737.03 g/mol, XLogP of 8.14, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate is sourced from PubChem (CID 141133574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).