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

C16H21BrO4 — CID 10832148

IUPAC(E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c(C)c(Br)c(O)c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C16H21BrO4/c1-9(6-8-13(18)19)5-7-12-15(20)14(17)10(2)11(3)16(12)21-4/h5,20H,6-8H2,1-4H3,(H,18,19)/b9-5+
InChIKeyZYGQIARNLRVSHK-WEVVVXLNSA-N
MW357.24 g/mol
LogP4.13
Rot. Bonds6

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

(E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10832148) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is (E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
PubChem CID10832148
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name(E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c(C)c(Br)c(O)c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C16H21BrO4/c1-9(6-8-13(18)19)5-7-12-15(20)14(17)10(2)11(3)16(12)21-4/h5,20H,6-8H2,1-4H3,(H,18,19)/b9-5+
InChIKeyZYGQIARNLRVSHK-WEVVVXLNSA-N
XLogP4.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10756343
(E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10851956
(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 10566972
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 54088102
2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid
CID 142147533
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
CID 139590660
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54555300

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid (CID 10832148) is (E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid is COc1c(C)c(C)c(Br)c(O)c1C/C=C(\C)CCC(=O)O.
What is the InChIKey of (E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is ZYGQIARNLRVSHK-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H21BrO4/c1-9(6-8-13(18)19)5-7-12-15(20)14(17)10(2)11(3)16(12)21-4/h5,20H,6-8H2,1-4H3,(H,18,19)/b9-5+.
What are the key properties of (E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 357.24 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10832148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).