2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione

C27H45BrO3 — CID 53473540

About 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 53473540) has the molecular formula C27H45BrO3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 53473540
• Molecular Formula: C27H45BrO3
• Molecular Weight: 497.56 g/mol
• Exact Mass: 496.26
• IUPAC Name: 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=CC(=O)C(Br)=C(CCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1=O
• InChI: InChI=1S/C27H45BrO3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-16-27(6,31)17-15-23-25(28)24(29)18-22(5)26(23)30/h18-21,31H,7-17H2,1-6H3/t20-,21-,27?/m1/s1
• InChIKey: UISZIDGEYWMSMB-NLDIKOHWSA-N
• XLogP: 7.70
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 53473540) is 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(Br)=C(CCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1=O.

What is the InChIKey of 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is UISZIDGEYWMSMB-NLDIKOHWSA-N. The full InChI is InChI=1S/C27H45BrO3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-16-27(6,31)17-15-23-25(28)24(29)18-22(5)26(23)30/h18-21,31H,7-17H2,1-6H3/t20-,21-,27?/m1/s1.

What are the key properties of 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione?

2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 497.56 g/mol, XLogP of 7.70, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 53473540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).