4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol

C21H24O4 — CID 89366813

IUPAC4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol
SMILESC=C(CCc1ccc(O)c(O)c1)CC(=C)CCc1ccc(O)c(O)c1
InChIInChI=1S/C21H24O4/c1-14(3-5-16-7-9-18(22)20(24)12-16)11-15(2)4-6-17-8-10-19(23)21(25)13-17/h7-10,12-13,22-25H,1-6,11H2
InChIKeyCEZNXPZZTOFWSO-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.58
Rot. Bonds8

About 4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol

4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol (PubChem CID 89366813) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol
PubChem CID89366813
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol
SMILESC=C(CCc1ccc(O)c(O)c1)CC(=C)CCc1ccc(O)c(O)c1
InChIInChI=1S/C21H24O4/c1-14(3-5-16-7-9-18(22)20(24)12-16)11-15(2)4-6-17-8-10-19(23)21(25)13-17/h7-10,12-13,22-25H,1-6,11H2
InChIKeyCEZNXPZZTOFWSO-UHFFFAOYSA-N
XLogP4.58
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.58
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

4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
3-(3,4-dihydroxyphenyl)propanehydrazide
CID 3746537
3-(3,4-dihydroxyphenyl)-N-methylpropanamide
CID 15132211
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
CID 142760591
4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
CID 172870403

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol?
The IUPAC name of 4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol (CID 89366813) is 4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol.
What is the SMILES notation for 4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol?
The canonical SMILES for 4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol is C=C(CCc1ccc(O)c(O)c1)CC(=C)CCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol?
The InChIKey is CEZNXPZZTOFWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-14(3-5-16-7-9-18(22)20(24)12-16)11-15(2)4-6-17-8-10-19(23)21(25)13-17/h7-10,12-13,22-25H,1-6,11H2.
What are the key properties of 4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol?
4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol has a molecular weight of 340.42 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol is sourced from PubChem (CID 89366813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).