[1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate

C43H80O10 — CID 138118228

About [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate

[1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 138118228) has the molecular formula C43H80O10 and a molecular weight of 757.10 g/mol. Its IUPAC name is [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 138118228
• Molecular Formula: C43H80O10
• Molecular Weight: 757.10 g/mol
• Exact Mass: 756.58
• IUPAC Name: [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C43H80O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-12-10-8-6-4-2/h15-16,36-37,40-44,47-49H,3-14,17-35H2,1-2H3/b16-15-
• InChIKey: AHQNMNBHWHOJDM-NXVVXOECSA-N
• XLogP: 8.78
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.10
LogP ≤ 5	8.78
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 [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 138118228) is [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is AHQNMNBHWHOJDM-NXVVXOECSA-N. The full InChI is InChI=1S/C43H80O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-12-10-8-6-4-2/h15-16,36-37,40-44,47-49H,3-14,17-35H2,1-2H3/b16-15-.

What are the key properties of [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate?

[1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 757.10 g/mol, XLogP of 8.78, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138118228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).