5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol

C19H22O4 — CID 10335780

IUPAC5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol
SMILESCC(C)=CCc1cc(CCc2cc(O)cc(O)c2)cc(O)c1O
InChIInChI=1S/C19H22O4/c1-12(2)3-6-15-7-13(10-18(22)19(15)23)4-5-14-8-16(20)11-17(21)9-14/h3,7-11,20-23H,4-6H2,1-2H3
InChIKeyOLUUBKULUYLOQV-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.80
Rot. Bonds5

About 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol

5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol (PubChem CID 10335780) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol
PubChem CID10335780
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol
SMILESCC(C)=CCc1cc(CCc2cc(O)cc(O)c2)cc(O)c1O
InChIInChI=1S/C19H22O4/c1-12(2)3-6-15-7-13(10-18(22)19(15)23)4-5-14-8-16(20)11-17(21)9-14/h3,7-11,20-23H,4-6H2,1-2H3
InChIKeyOLUUBKULUYLOQV-UHFFFAOYSA-N
XLogP3.80
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.80
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4-(1-Phenylethyl)-1,3-benzenediol
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Abnormal Cannabidiol
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[1,1'-Biphenyl]-2,2',4,4'-tetrol
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CID 75294
3,5-Di-tert-butylcatechol
CID 66099
Combretastatin A1
CID 5458993

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol?
The IUPAC name of 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol (CID 10335780) is 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol.
What is the SMILES notation for 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol?
The canonical SMILES for 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol is CC(C)=CCc1cc(CCc2cc(O)cc(O)c2)cc(O)c1O.
What is the InChIKey of 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol?
The InChIKey is OLUUBKULUYLOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-12(2)3-6-15-7-13(10-18(22)19(15)23)4-5-14-8-16(20)11-17(21)9-14/h3,7-11,20-23H,4-6H2,1-2H3.
What are the key properties of 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol?
5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol has a molecular weight of 314.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol is sourced from PubChem (CID 10335780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).