4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol

C20H26O4 — CID 159514166

IUPAC4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
SMILESCCC(Cc1ccc(O)c(O)c1)C(CC)Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H26O4/c1-3-15(9-13-5-7-17(21)19(23)11-13)16(4-2)10-14-6-8-18(22)20(24)12-14/h5-8,11-12,15-16,21-24H,3-4,9-10H2,1-2H3
InChIKeyMAYUQLRYXIZAIV-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.35
Rot. Bonds7

About 4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol

4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol (PubChem CID 159514166) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
PubChem CID159514166
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
SMILESCCC(Cc1ccc(O)c(O)c1)C(CC)Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H26O4/c1-3-15(9-13-5-7-17(21)19(23)11-13)16(4-2)10-14-6-8-18(22)20(24)12-14/h5-8,11-12,15-16,21-24H,3-4,9-10H2,1-2H3
InChIKeyMAYUQLRYXIZAIV-UHFFFAOYSA-N
XLogP4.35
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol
CID 10806627
4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol
CID 172869127
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol
CID 63843469
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
CID 63842842
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
CID 172869117
4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
CID 172869119
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
CID 68739135
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol?
The IUPAC name of 4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol (CID 159514166) is 4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol is CCC(Cc1ccc(O)c(O)c1)C(CC)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol?
The InChIKey is MAYUQLRYXIZAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-3-15(9-13-5-7-17(21)19(23)11-13)16(4-2)10-14-6-8-18(22)20(24)12-14/h5-8,11-12,15-16,21-24H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol?
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol has a molecular weight of 330.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol is sourced from PubChem (CID 159514166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).