2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde

C13H16O4 — CID 158818763

IUPAC2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde
SMILESCCCCCc1cc(O)c(O)c(C(=O)C=O)c1
InChIInChI=1S/C13H16O4/c1-2-3-4-5-9-6-10(12(16)8-14)13(17)11(15)7-9/h6-8,15,17H,2-5H2,1H3
InChIKeyGBAQLWLGUFLNOJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.21
Rot. Bonds6

About 2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde

2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde (PubChem CID 158818763) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde
PubChem CID158818763
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde
SMILESCCCCCc1cc(O)c(O)c(C(=O)C=O)c1
InChIInChI=1S/C13H16O4/c1-2-3-4-5-9-6-10(12(16)8-14)13(17)11(15)7-9/h6-8,15,17H,2-5H2,1H3
InChIKeyGBAQLWLGUFLNOJ-UHFFFAOYSA-N
XLogP2.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-hexylbenzene-1,2,3-triol
CID 54026211
2,6-diethyl-4-pentylphenol
CID 66879488
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde
CID 89198586
2,6-dimethyl-4-pentylphenol
CID 22625507
(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
2-hydroxy-3,5-dioctylbenzoic acid;zinc
CID 170425717
ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
CID 23435285
(2,4-dihydroxyphenyl)-(4-dodecyl-2-hydroxyphenyl)methanone
CID 23069369
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde (CID 158818763) is 2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde is CCCCCc1cc(O)c(O)c(C(=O)C=O)c1.
What is the InChIKey of 2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde?
The InChIKey is GBAQLWLGUFLNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-3-4-5-9-6-10(12(16)8-14)13(17)11(15)7-9/h6-8,15,17H,2-5H2,1H3.
What are the key properties of 2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde?
2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde has a molecular weight of 236.27 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde is sourced from PubChem (CID 158818763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).