3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one

C21H30O4 — CID 15489188

IUPAC3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one
SMILESCC(C)=CCc1c(O)c(O)c(CC=C(C)C)c(C(=O)CC(C)C)c1O
InChIInChI=1S/C21H30O4/c1-12(2)7-9-15-18(17(22)11-14(5)6)19(23)16(10-8-13(3)4)21(25)20(15)24/h7-8,14,23-25H,9-11H2,1-6H3
InChIKeySRLGQXRHPDECMP-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.05
Rot. Bonds7

About 3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one

3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one (PubChem CID 15489188) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one
PubChem CID15489188
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one
SMILESCC(C)=CCc1c(O)c(O)c(CC=C(C)C)c(C(=O)CC(C)C)c1O
InChIInChI=1S/C21H30O4/c1-12(2)7-9-15-18(17(22)11-14(5)6)19(23)16(10-8-13(3)4)21(25)20(15)24/h7-8,14,23-25H,9-11H2,1-6H3
InChIKeySRLGQXRHPDECMP-UHFFFAOYSA-N
XLogP5.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.05
H-Bond Donors ≤ 53
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one?
The IUPAC name of 3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one (CID 15489188) is 3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one is CC(C)=CCc1c(O)c(O)c(CC=C(C)C)c(C(=O)CC(C)C)c1O.
What is the InChIKey of 3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one?
The InChIKey is SRLGQXRHPDECMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-12(2)7-9-15-18(17(22)11-14(5)6)19(23)16(10-8-13(3)4)21(25)20(15)24/h7-8,14,23-25H,9-11H2,1-6H3.
What are the key properties of 3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one?
3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one has a molecular weight of 346.47 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one is sourced from PubChem (CID 15489188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).