3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol

C27H51O2P — CID 129151585

About 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol

3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol (PubChem CID 129151585) has the molecular formula C27H51O2P and a molecular weight of 438.68 g/mol. Its IUPAC name is 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol.

Molecular Properties

• Compound Name: 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol
• PubChem CID: 129151585
• Molecular Formula: C27H51O2P
• Molecular Weight: 438.68 g/mol
• Exact Mass: 438.36
• IUPAC Name: 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol
• SMILES: CCCC/C=C(\C)CCCC(C)(O)CCCC(C)CCC1=CC(O)C(C)C(C)C1P
• InChI: InChI=1S/C27H51O2P/c1-7-8-9-12-20(2)13-10-17-27(6,29)18-11-14-21(3)15-16-24-19-25(28)22(4)23(5)26(24)30/h12,19,21-23,25-26,28-29H,7-11,13-18,30H2,1-6H3/b20-12+
• InChIKey: YQXZBYUPGLNNQO-UDWIEESQSA-N
• XLogP: 7.45
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.68
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol?

The IUPAC name of 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol (CID 129151585) is 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol.

What is the SMILES notation for 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol?

The canonical SMILES for 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol is CCCC/C=C(\C)CCCC(C)(O)CCCC(C)CCC1=CC(O)C(C)C(C)C1P.

What is the InChIKey of 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol?

The InChIKey is YQXZBYUPGLNNQO-UDWIEESQSA-N. The full InChI is InChI=1S/C27H51O2P/c1-7-8-9-12-20(2)13-10-17-27(6,29)18-11-14-21(3)15-16-24-19-25(28)22(4)23(5)26(24)30/h12,19,21-23,25-26,28-29H,7-11,13-18,30H2,1-6H3/b20-12+.

What are the key properties of 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol?

3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol has a molecular weight of 438.68 g/mol, XLogP of 7.45, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol is sourced from PubChem (CID 129151585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).