2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde

C20H29ClO5 — CID 89198586

IUPAC2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde
SMILESCCCCCCCCCCCC(O)c1c(O)c(Cl)cc(C(=O)C=O)c1O
InChIInChI=1S/C20H29ClO5/c1-2-3-4-5-6-7-8-9-10-11-16(23)18-19(25)14(17(24)13-22)12-15(21)20(18)26/h12-13,16,23,25-26H,2-11H2,1H3
InChIKeyFTBPDBHBUZVJGJ-UHFFFAOYSA-N
MW384.90 g/mol
LogP5.09
Rot. Bonds13

About 2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde

2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde (PubChem CID 89198586) has the molecular formula C20H29ClO5 and a molecular weight of 384.90 g/mol. Its IUPAC name is 2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde
PubChem CID89198586
Molecular FormulaC20H29ClO5
Molecular Weight384.90 g/mol
Exact Mass384.17
IUPAC Name2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde
SMILESCCCCCCCCCCCC(O)c1c(O)c(Cl)cc(C(=O)C=O)c1O
InChIInChI=1S/C20H29ClO5/c1-2-3-4-5-6-7-8-9-10-11-16(23)18-19(25)14(17(24)13-22)12-15(21)20(18)26/h12-13,16,23,25-26H,2-11H2,1H3
InChIKeyFTBPDBHBUZVJGJ-UHFFFAOYSA-N
XLogP5.09
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.90
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxy-5-pentylphenyl)-2-oxoacetaldehyde
CID 158818763
1-(2,4,6-trimethylphenyl)heptan-1-ol
CID 65148082
2-(2,4,5-trichlorophenyl)tridecanoic acid
CID 70563348
1-(3,5-dichloro-2-hydroxyphenyl)octan-1-one
CID 21284637
2,4-dichloro-6-(1-nitrosodecyl)phenol
CID 123585991
1-(2,3,4,5,6-pentamethylphenyl)nonan-1-ol
CID 65426941
1-(3,5-dichlorophenyl)hexan-1-ol
CID 65149742
1-(4-chloro-3-methylphenyl)nonan-1-ol
CID 115784046
1-(4-fluoro-2,6-dimethylphenyl)heptan-1-ol
CID 106879533
4-chloro-1-hydroxy-N'-(2-octyldodecanoyl)naphthalene-2-carbohydrazide
CID 20826661
N-(3,5-dichloro-2-hydroxyphenyl)decanamide
CID 107675883
octadecyl 2,3,5-trichloro-6-hydroxybenzoate
CID 19774826

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde (CID 89198586) is 2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde is CCCCCCCCCCCC(O)c1c(O)c(Cl)cc(C(=O)C=O)c1O.
What is the InChIKey of 2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde?
The InChIKey is FTBPDBHBUZVJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO5/c1-2-3-4-5-6-7-8-9-10-11-16(23)18-19(25)14(17(24)13-22)12-15(21)20(18)26/h12-13,16,23,25-26H,2-11H2,1H3.
What are the key properties of 2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde?
2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde has a molecular weight of 384.90 g/mol, XLogP of 5.09, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2,4-dihydroxy-3-(1-hydroxydodecyl)phenyl]-2-oxoacetaldehyde is sourced from PubChem (CID 89198586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).