1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione

C18H18O4 — CID 4139276

IUPAC1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione
SMILESCc1ccc(O)c(C(=O)CCC(=O)c2cc(C)ccc2O)c1
InChIInChI=1S/C18H18O4/c1-11-3-5-15(19)13(9-11)17(21)7-8-18(22)14-10-12(2)4-6-16(14)20/h3-6,9-10,19-20H,7-8H2,1-2H3
InChIKeyIXLWDOWATMXBRE-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.56
Rot. Bonds5

About 1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione

1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione (PubChem CID 4139276) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione
PubChem CID4139276
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione
SMILESCc1ccc(O)c(C(=O)CCC(=O)c2cc(C)ccc2O)c1
InChIInChI=1S/C18H18O4/c1-11-3-5-15(19)13(9-11)17(21)7-8-18(22)14-10-12(2)4-6-16(14)20/h3-6,9-10,19-20H,7-8H2,1-2H3
InChIKeyIXLWDOWATMXBRE-UHFFFAOYSA-N
XLogP3.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione?
The IUPAC name of 1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione (CID 4139276) is 1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione is Cc1ccc(O)c(C(=O)CCC(=O)c2cc(C)ccc2O)c1.
What is the InChIKey of 1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione?
The InChIKey is IXLWDOWATMXBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-11-3-5-15(19)13(9-11)17(21)7-8-18(22)14-10-12(2)4-6-16(14)20/h3-6,9-10,19-20H,7-8H2,1-2H3.
What are the key properties of 1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione?
1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione has a molecular weight of 298.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-hydroxy-5-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 4139276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).