2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid

C14H20O4 — CID 161196928

IUPAC2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H20O4/c1-14(2,3)8-10(13(17)18)6-9-4-5-11(15)12(16)7-9/h4-5,7,10,15-16H,6,8H2,1-3H3,(H,17,18)
InChIKeyUULUHMBGLCVKKL-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.78
Rot. Bonds4

About 2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid

2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid (PubChem CID 161196928) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid
PubChem CID161196928
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H20O4/c1-14(2,3)8-10(13(17)18)6-9-4-5-11(15)12(16)7-9/h4-5,7,10,15-16H,6,8H2,1-3H3,(H,17,18)
InChIKeyUULUHMBGLCVKKL-UHFFFAOYSA-N
XLogP2.78
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate
CID 87626930
2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid
CID 137376047
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol
CID 174617851
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid (CID 161196928) is 2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid?
The InChIKey is UULUHMBGLCVKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,3)8-10(13(17)18)6-9-4-5-11(15)12(16)7-9/h4-5,7,10,15-16H,6,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid?
2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 161196928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).