3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid

C15H20O3 — CID 70475803

IUPAC3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)=CCc1cc(CC(C)C(=O)O)ccc1O
InChIInChI=1S/C15H20O3/c1-10(2)4-6-13-9-12(5-7-14(13)16)8-11(3)15(17)18/h4-5,7,9,11,16H,6,8H2,1-3H3,(H,17,18)
InChIKeyFENBGLLPQHRMJQ-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.16
Rot. Bonds5

About 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid

3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid (PubChem CID 70475803) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid
PubChem CID70475803
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)=CCc1cc(CC(C)C(=O)O)ccc1O
InChIInChI=1S/C15H20O3/c1-10(2)4-6-13-9-12(5-7-14(13)16)8-11(3)15(17)18/h4-5,7,9,11,16H,6,8H2,1-3H3,(H,17,18)
InChIKeyFENBGLLPQHRMJQ-UHFFFAOYSA-N
XLogP3.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 131837132
(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 25158449
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 75115395
3-[3-(2-fluoroethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 146556898
4-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenol
CID 102202688
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid
CID 70486042
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 84706478
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate
CID 157468415
3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394680

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid (CID 70475803) is 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid is CC(C)=CCc1cc(CC(C)C(=O)O)ccc1O.
What is the InChIKey of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid?
The InChIKey is FENBGLLPQHRMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(2)4-6-13-9-12(5-7-14(13)16)8-11(3)15(17)18/h4-5,7,9,11,16H,6,8H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid?
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70475803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).