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

C16H22O4 — CID 10826452

IUPAC(E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C/C=C(\C)CCC(=O)O)cc(O)c(C)c1C
InChIInChI=1S/C16H22O4/c1-10(6-8-15(18)19)5-7-13-9-14(17)11(2)12(3)16(13)20-4/h5,9,17H,6-8H2,1-4H3,(H,18,19)/b10-5+
InChIKeyQPVAXQWELOLQIU-BJMVGYQFSA-N
MW278.35 g/mol
LogP3.37
Rot. Bonds6

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

(E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10826452) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid
PubChem CID10826452
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C/C=C(\C)CCC(=O)O)cc(O)c(C)c1C
InChIInChI=1S/C16H22O4/c1-10(6-8-15(18)19)5-7-13-9-14(17)11(2)12(3)16(13)20-4/h5,9,17H,6-8H2,1-4H3,(H,18,19)/b10-5+
InChIKeyQPVAXQWELOLQIU-BJMVGYQFSA-N
XLogP3.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.37
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

Acitretin
CID 5284513
2,6-Di-tert-butyl-4-methoxyphenol
CID 10269
2,7,8-Trimethyl-2-(beta-carboxyethyl)-6-hydroxychroman
CID 133098
Hthq
CID 119193
alpha-CEHC
CID 9943542
2,5-Di-tert-butyl-4-methoxyphenol
CID 74812
Methylcreosol (mixed isomers)
CID 73996
Sargahydroquinoic Acid
CID 10202734
9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
CID 41317
1,1'-(2-Methyl-1,4-naphthalenediyl) dibutanoate
CID 40747
5-(6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)-2-methyl-pentanoic acid
CID 45356845
11'-Carboxy-alpha-tocotrienol
CID 53481452

Frequently Asked Questions

What is the IUPAC name of (E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid (CID 10826452) is (E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid is COc1c(C/C=C(\C)CCC(=O)O)cc(O)c(C)c1C.
What is the InChIKey of (E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is QPVAXQWELOLQIU-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(6-8-15(18)19)5-7-13-9-14(17)11(2)12(3)16(13)20-4/h5,9,17H,6-8H2,1-4H3,(H,18,19)/b10-5+.
What are the key properties of (E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(5-hydroxy-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10826452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).