1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde

C24H26O6 — CID 158398073

IUPAC1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde
SMILESCC(=O)CCC(=O)c1ccc(C=O)cc1.CC(=O)CCC(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H14O3.C12H12O3/c2*1-9(14)2-7-12(15)11-5-3-10(8-13)4-6-11/h3-6,13H,2,7-8H2,1H3;3-6,8H,2,7H2,1H3
InChIKeyGXTJXNXGEVIYMU-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.78
Rot. Bonds10

About 1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde

1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde (PubChem CID 158398073) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde
PubChem CID158398073
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde
SMILESCC(=O)CCC(=O)c1ccc(C=O)cc1.CC(=O)CCC(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H14O3.C12H12O3/c2*1-9(14)2-7-12(15)11-5-3-10(8-13)4-6-11/h3-6,13H,2,7-8H2,1H3;3-6,8H,2,7H2,1H3
InChIKeyGXTJXNXGEVIYMU-UHFFFAOYSA-N
XLogP3.78
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde (CID 158398073) is 1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde is CC(=O)CCC(=O)c1ccc(C=O)cc1.CC(=O)CCC(=O)c1ccc(CO)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde?
The InChIKey is GXTJXNXGEVIYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C12H12O3/c2*1-9(14)2-7-12(15)11-5-3-10(8-13)4-6-11/h3-6,13H,2,7-8H2,1H3;3-6,8H,2,7H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde?
1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde has a molecular weight of 410.47 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde is sourced from PubChem (CID 158398073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).