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

C17H21NO4 — CID 10851956

IUPAC(E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c(C)c(C#N)c(O)c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C17H21NO4/c1-10(6-8-15(19)20)5-7-13-16(21)14(9-18)11(2)12(3)17(13)22-4/h5,21H,6-8H2,1-4H3,(H,19,20)/b10-5+
InChIKeyMZJIDAVIFHRWCI-BJMVGYQFSA-N
MW303.36 g/mol
LogP3.24
Rot. Bonds6

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

(E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10851956) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
PubChem CID10851956
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c(C)c(C#N)c(O)c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C17H21NO4/c1-10(6-8-15(19)20)5-7-13-16(21)14(9-18)11(2)12(3)17(13)22-4/h5,21H,6-8H2,1-4H3,(H,19,20)/b10-5+
InChIKeyMZJIDAVIFHRWCI-BJMVGYQFSA-N
XLogP3.24
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10832148
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 10566972
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-(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
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
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid
CID 10805929

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid (CID 10851956) is (E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid is COc1c(C)c(C)c(C#N)c(O)c1C/C=C(\C)CCC(=O)O.
What is the InChIKey of (E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is MZJIDAVIFHRWCI-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10(6-8-15(19)20)5-7-13-16(21)14(9-18)11(2)12(3)17(13)22-4/h5,21H,6-8H2,1-4H3,(H,19,20)/b10-5+.
What are the key properties of (E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10851956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).