2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde

C11H12O4 — CID 87902577

IUPAC2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde
SMILESO=CCCCc1c(O)ccc(C=O)c1O
InChIInChI=1S/C11H12O4/c12-6-2-1-3-9-10(14)5-4-8(7-13)11(9)15/h4-7,14-15H,1-3H2
InChIKeyKVJSTJREOGSVRQ-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.43
Rot. Bonds5

About 2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde

2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde (PubChem CID 87902577) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde
PubChem CID87902577
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde
SMILESO=CCCCc1c(O)ccc(C=O)c1O
InChIInChI=1S/C11H12O4/c12-6-2-1-3-9-10(14)5-4-8(7-13)11(9)15/h4-7,14-15H,1-3H2
InChIKeyKVJSTJREOGSVRQ-UHFFFAOYSA-N
XLogP1.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde?
The IUPAC name of 2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde (CID 87902577) is 2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde.
What is the SMILES notation for 2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde?
The canonical SMILES for 2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde is O=CCCCc1c(O)ccc(C=O)c1O.
What is the InChIKey of 2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde?
The InChIKey is KVJSTJREOGSVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c12-6-2-1-3-9-10(14)5-4-8(7-13)11(9)15/h4-7,14-15H,1-3H2.
What are the key properties of 2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde?
2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde has a molecular weight of 208.21 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde is sourced from PubChem (CID 87902577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).