(E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid

C16H21BrO3 — CID 10759638

IUPAC(E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid
SMILESC/C(=C\Cc1c(C)c(C)c(C)c(Br)c1O)CCC(=O)O
InChIInChI=1S/C16H21BrO3/c1-9(6-8-14(18)19)5-7-13-11(3)10(2)12(4)15(17)16(13)20/h5,20H,6-8H2,1-4H3,(H,18,19)/b9-5+
InChIKeyZFOADJLVIZWKMP-WEVVVXLNSA-N
MW341.25 g/mol
LogP4.43
Rot. Bonds5

About (E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid

(E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10759638) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is (E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid
PubChem CID10759638
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name(E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid
SMILESC/C(=C\Cc1c(C)c(C)c(C)c(Br)c1O)CCC(=O)O
InChIInChI=1S/C16H21BrO3/c1-9(6-8-14(18)19)5-7-13-11(3)10(2)12(4)15(17)16(13)20/h5,20H,6-8H2,1-4H3,(H,18,19)/b9-5+
InChIKeyZFOADJLVIZWKMP-WEVVVXLNSA-N
XLogP4.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid (CID 10759638) is (E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid is C/C(=C\Cc1c(C)c(C)c(C)c(Br)c1O)CCC(=O)O.
What is the InChIKey of (E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is ZFOADJLVIZWKMP-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-9(6-8-14(18)19)5-7-13-11(3)10(2)12(4)15(17)16(13)20/h5,20H,6-8H2,1-4H3,(H,18,19)/b9-5+.
What are the key properties of (E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 341.25 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10759638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).