2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol

C19H30O3 — CID 160602739

IUPAC2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol
SMILESCC/C(C)=C/CC(C)(O)CCc1c(C)c(O)c(C)c(C)c1O
InChIInChI=1S/C19H30O3/c1-7-12(2)8-10-19(6,22)11-9-16-15(5)17(20)13(3)14(4)18(16)21/h8,20-22H,7,9-11H2,1-6H3/b12-8+
InChIKeyYJJVIXNIFQSEDI-XYOKQWHBSA-N
MW306.45 g/mol
LogP4.45
Rot. Bonds6

About 2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol

2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol (PubChem CID 160602739) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol
PubChem CID160602739
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol
SMILESCC/C(C)=C/CC(C)(O)CCc1c(C)c(O)c(C)c(C)c1O
InChIInChI=1S/C19H30O3/c1-7-12(2)8-10-19(6,22)11-9-16-15(5)17(20)13(3)14(4)18(16)21/h8,20-22H,7,9-11H2,1-6H3/b12-8+
InChIKeyYJJVIXNIFQSEDI-XYOKQWHBSA-N
XLogP4.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The IUPAC name of 2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol (CID 160602739) is 2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol.
What is the SMILES notation for 2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The canonical SMILES for 2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol is CC/C(C)=C/CC(C)(O)CCc1c(C)c(O)c(C)c(C)c1O.
What is the InChIKey of 2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The InChIKey is YJJVIXNIFQSEDI-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H30O3/c1-7-12(2)8-10-19(6,22)11-9-16-15(5)17(20)13(3)14(4)18(16)21/h8,20-22H,7,9-11H2,1-6H3/b12-8+.
What are the key properties of 2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol?
2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol has a molecular weight of 306.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-hydroxy-3,6-dimethyloct-5-enyl]-3,5,6-trimethylbenzene-1,4-diol is sourced from PubChem (CID 160602739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).