[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C41H70O10 — CID 138172456

About [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 138172456) has the molecular formula C41H70O10 and a molecular weight of 723.00 g/mol. Its IUPAC name is [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 138172456
• Molecular Formula: C41H70O10
• Molecular Weight: 723.00 g/mol
• Exact Mass: 722.50
• IUPAC Name: [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C41H70O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(44)50-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)32-48-36(43)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20,22,34-35,38-42,45-47H,3-4,6,8-10,12,14-15,18-19,21,23-33H2,1-2H3/b7-5-,13-11-,17-16-,22-20-
• InChIKey: HUASACZGOHRQMV-RMLPRZROSA-N
• XLogP: 7.32
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.00
LogP ≤ 5	7.32
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-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 138172456) is [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is HUASACZGOHRQMV-RMLPRZROSA-N. The full InChI is InChI=1S/C41H70O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(44)50-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)32-48-36(43)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20,22,34-35,38-42,45-47H,3-4,6,8-10,12,14-15,18-19,21,23-33H2,1-2H3/b7-5-,13-11-,17-16-,22-20-.

What are the key properties of [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 723.00 g/mol, XLogP of 7.32, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 138172456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).