1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid

C29H46O11 — CID 72714572

About 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid

1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 72714572) has the molecular formula C29H46O11 and a molecular weight of 570.68 g/mol. Its IUPAC name is 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 72714572
• Molecular Formula: C29H46O11
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.30
• IUPAC Name: 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCC(C)CC(C)CC(C)CC(C)/C=C(C)/C=C(/CC(C)C(=O)OC(C(=O)O)C(C(=O)O)C(O)C(=O)O)C(=O)O
• InChI: InChI=1S/C29H46O11/c1-8-15(2)9-16(3)10-17(4)11-18(5)12-19(6)13-21(25(31)32)14-20(7)29(39)40-24(28(37)38)22(26(33)34)23(30)27(35)36/h12-13,15-18,20,22-24,30H,8-11,14H2,1-7H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)/b19-12+,21-13-
• InChIKey: RYHLPYRPLBYVDJ-VVPWPQJISA-N
• XLogP: 4.24
• TPSA: 195.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid (CID 72714572) is 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid is CCC(C)CC(C)CC(C)CC(C)/C=C(C)/C=C(/CC(C)C(=O)OC(C(=O)O)C(C(=O)O)C(O)C(=O)O)C(=O)O.

What is the InChIKey of 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is RYHLPYRPLBYVDJ-VVPWPQJISA-N. The full InChI is InChI=1S/C29H46O11/c1-8-15(2)9-16(3)10-17(4)11-18(5)12-19(6)13-21(25(31)32)14-20(7)29(39)40-24(28(37)38)22(26(33)34)23(30)27(35)36/h12-13,15-18,20,22-24,30H,8-11,14H2,1-7H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)/b19-12+,21-13-.

What are the key properties of 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid?

1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 570.68 g/mol, XLogP of 4.24, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4Z,6E)-4-carboxy-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-3-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 72714572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).