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

C14H18O4 — CID 131837132

IUPAC2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
SMILESCC(C)=CCc1cc(CC(O)C(=O)O)ccc1O
InChIInChI=1S/C14H18O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,13,15-16H,5,8H2,1-2H3,(H,17,18)
InChIKeyDGQIBZIHFKWHCR-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.89
Rot. Bonds5

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

2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid (PubChem CID 131837132) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
PubChem CID131837132
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
SMILESCC(C)=CCc1cc(CC(O)C(=O)O)ccc1O
InChIInChI=1S/C14H18O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,13,15-16H,5,8H2,1-2H3,(H,17,18)
InChIKeyDGQIBZIHFKWHCR-UHFFFAOYSA-N
XLogP1.89
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid
CID 70475803
(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 25158449
2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 90820561
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 75115395
4-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenol
CID 102202688
3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-2-hydroxypropanoic acid
CID 131837143
(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid
CID 70486042
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
4-ethenyl-2-(3-methylbut-2-enyl)phenol
CID 101116334
(2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one
CID 25243325
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one
CID 131837189

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
The IUPAC name of 2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid (CID 131837132) is 2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid is CC(C)=CCc1cc(CC(O)C(=O)O)ccc1O.
What is the InChIKey of 2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
The InChIKey is DGQIBZIHFKWHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,13,15-16H,5,8H2,1-2H3,(H,17,18).
What are the key properties of 2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid has a molecular weight of 250.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid is sourced from PubChem (CID 131837132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).