2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol

C31H54O3 — CID 91129139

About 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol

2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol (PubChem CID 91129139) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol.

Molecular Properties

• Compound Name: 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol
• PubChem CID: 91129139
• Molecular Formula: C31H54O3
• Molecular Weight: 474.77 g/mol
• Exact Mass: 474.41
• IUPAC Name: 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol
• SMILES: CCCc1c(O)c(C)c(C)c(O)c1C=C[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C31H54O3/c1-9-13-27-28(30(33)26(7)25(6)29(27)32)19-21-31(8,34)20-12-18-24(5)17-11-16-23(4)15-10-14-22(2)3/h19,21-24,32-34H,9-18,20H2,1-8H3/t23-,24-,31-/m1/s1
• InChIKey: DRANRCJKLWJGMP-OVMXQCPESA-N
• XLogP: 8.87
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.77
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol?

The IUPAC name of 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol (CID 91129139) is 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol.

What is the SMILES notation for 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol?

The canonical SMILES for 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol is CCCc1c(O)c(C)c(C)c(O)c1C=C[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.

What is the InChIKey of 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol?

The InChIKey is DRANRCJKLWJGMP-OVMXQCPESA-N. The full InChI is InChI=1S/C31H54O3/c1-9-13-27-28(30(33)26(7)25(6)29(27)32)19-21-31(8,34)20-12-18-24(5)17-11-16-23(4)15-10-14-22(2)3/h19,21-24,32-34H,9-18,20H2,1-8H3/t23-,24-,31-/m1/s1.

What are the key properties of 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol?

2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol has a molecular weight of 474.77 g/mol, XLogP of 8.87, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadec-1-enyl]-5,6-dimethyl-3-propylbenzene-1,4-diol is sourced from PubChem (CID 91129139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).