2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde

C15H19BrO3 — CID 87890937

IUPAC2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(Br)C=O)O2
InChIInChI=1S/C15H19BrO3/c1-8-9(2)14-11(10(3)13(8)18)5-6-15(4,19-14)12(16)7-17/h7,12,18H,5-6H2,1-4H3
InChIKeyIECKKTQFIAAOLX-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.36
Rot. Bonds2

About 2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde

2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde (PubChem CID 87890937) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde
PubChem CID87890937
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(Br)C=O)O2
InChIInChI=1S/C15H19BrO3/c1-8-9(2)14-11(10(3)13(8)18)5-6-15(4,19-14)12(16)7-17/h7,12,18H,5-6H2,1-4H3
InChIKeyIECKKTQFIAAOLX-UHFFFAOYSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde?
The IUPAC name of 2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde (CID 87890937) is 2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde.
What is the SMILES notation for 2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde?
The canonical SMILES for 2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(Br)C=O)O2.
What is the InChIKey of 2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde?
The InChIKey is IECKKTQFIAAOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-8-9(2)14-11(10(3)13(8)18)5-6-15(4,19-14)12(16)7-17/h7,12,18H,5-6H2,1-4H3.
What are the key properties of 2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde?
2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde has a molecular weight of 327.22 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetaldehyde is sourced from PubChem (CID 87890937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).