6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C45H78O11 — CID 138146000

About 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138146000) has the molecular formula C45H78O11 and a molecular weight of 795.11 g/mol. Its IUPAC name is 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138146000
• Molecular Formula: C45H78O11
• Molecular Weight: 795.11 g/mol
• Exact Mass: 794.55
• IUPAC Name: 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C45H78O11/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)53-35-37(36-54-45-42(50)40(48)41(49)43(56-45)44(51)52)55-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,37,40-43,45,48-50H,3-10,12,15,19-36H2,1-2H3,(H,51,52)/b13-11-,16-14-,18-17-
• InChIKey: DPKDVYBNWOTSMY-RUGCENDASA-N
• XLogP: 9.20
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.11
LogP ≤ 5	9.20
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138146000) is 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DPKDVYBNWOTSMY-RUGCENDASA-N. The full InChI is InChI=1S/C45H78O11/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)53-35-37(36-54-45-42(50)40(48)41(49)43(56-45)44(51)52)55-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,37,40-43,45,48-50H,3-10,12,15,19-36H2,1-2H3,(H,51,52)/b13-11-,16-14-,18-17-.

What are the key properties of 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 795.11 g/mol, XLogP of 9.20, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138146000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).