3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate

C44H76O5 — CID 75069327

About 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate

3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate (PubChem CID 75069327) has the molecular formula C44H76O5 and a molecular weight of 685.09 g/mol. Its IUPAC name is 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate.

Molecular Properties

• Compound Name: 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate
• PubChem CID: 75069327
• Molecular Formula: C44H76O5
• Molecular Weight: 685.09 g/mol
• Exact Mass: 684.57
• IUPAC Name: 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C)(O)C1(C)CCC=C(C)C(O)CC=C(C)CCC=C(C)C
• InChI: InChI=1S/C44H76O5/c1-9-10-11-12-13-14-15-16-17-18-19-27-42(47)49-33-22-26-40-39(38(6)34-45)30-32-44(8,48)43(40,7)31-21-25-37(5)41(46)29-28-36(4)24-20-23-35(2)3/h23,25,28,34,40-41,46,48H,9-22,24,26-27,29-33H2,1-8H3
• InChIKey: UHFDAENQNSFKSB-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.09
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate?

The IUPAC name of 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate (CID 75069327) is 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate.

What is the SMILES notation for 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate?

The canonical SMILES for 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C)(O)C1(C)CCC=C(C)C(O)CC=C(C)CCC=C(C)C.

What is the InChIKey of 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate?

The InChIKey is UHFDAENQNSFKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76O5/c1-9-10-11-12-13-14-15-16-17-18-19-27-42(47)49-33-22-26-40-39(38(6)34-45)30-32-44(8,48)43(40,7)31-21-25-37(5)41(46)29-28-36(4)24-20-23-35(2)3/h23,25,28,34,40-41,46,48H,9-22,24,26-27,29-33H2,1-8H3.

What are the key properties of 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate?

3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate has a molecular weight of 685.09 g/mol, XLogP of 11.86, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate is sourced from PubChem (CID 75069327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).