2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde

C13H14O4 — CID 165351410

IUPAC2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde
SMILESC/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O
InChIInChI=1S/C13H14O4/c1-3-4-10(15)5-9-6-12(16)8(2)13(17)11(9)7-14/h3-4,6-7,16-17H,5H2,1-2H3/b4-3+
InChIKeyXQKSLMCTFGEFFF-ONEGZZNKSA-N
MW234.25 g/mol
LogP1.91
Rot. Bonds4

About 2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde

2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde (PubChem CID 165351410) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde
PubChem CID165351410
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde
SMILESC/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O
InChIInChI=1S/C13H14O4/c1-3-4-10(15)5-9-6-12(16)8(2)13(17)11(9)7-14/h3-4,6-7,16-17H,5H2,1-2H3/b4-3+
InChIKeyXQKSLMCTFGEFFF-ONEGZZNKSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Emodin
CID 3220
Atraric Acid
CID 78435
Cannabidiolic acid
CID 160570
2',4',6'-Trihydroxyacetophenone
CID 68073
2',4'-Dihydroxyacetophenone
CID 6990
Cannabigerolic Acid
CID 6449999
Lucidin
CID 10163
Flopropione
CID 3362
O-Desmethylangolensin
CID 89472
Orsellinic Acid
CID 68072
Cytosporone B
CID 10687292
Xanthoangelol
CID 643007

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde?
The IUPAC name of 2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde (CID 165351410) is 2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde.
What is the SMILES notation for 2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde?
The canonical SMILES for 2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde is C/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O.
What is the InChIKey of 2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde?
The InChIKey is XQKSLMCTFGEFFF-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-4-10(15)5-9-6-12(16)8(2)13(17)11(9)7-14/h3-4,6-7,16-17H,5H2,1-2H3/b4-3+.
What are the key properties of 2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde?
2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde has a molecular weight of 234.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-methyl-6-[(E)-2-oxopent-3-enyl]benzaldehyde is sourced from PubChem (CID 165351410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).