1-(2,5-dihydroxy-4-iodophenyl)butan-1-one

C10H11IO3 — CID 118327186

IUPAC1-(2,5-dihydroxy-4-iodophenyl)butan-1-one
SMILESCCCC(=O)c1cc(O)c(I)cc1O
InChIInChI=1S/C10H11IO3/c1-2-3-8(12)6-4-10(14)7(11)5-9(6)13/h4-5,13-14H,2-3H2,1H3
InChIKeyFPTADAVQFRPOCI-UHFFFAOYSA-N
MW306.10 g/mol
LogP2.69
Rot. Bonds3

About 1-(2,5-dihydroxy-4-iodophenyl)butan-1-one

1-(2,5-dihydroxy-4-iodophenyl)butan-1-one (PubChem CID 118327186) has the molecular formula C10H11IO3 and a molecular weight of 306.10 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-4-iodophenyl)butan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxy-4-iodophenyl)butan-1-one
PubChem CID118327186
Molecular FormulaC10H11IO3
Molecular Weight306.10 g/mol
Exact Mass305.98
IUPAC Name1-(2,5-dihydroxy-4-iodophenyl)butan-1-one
SMILESCCCC(=O)c1cc(O)c(I)cc1O
InChIInChI=1S/C10H11IO3/c1-2-3-8(12)6-4-10(14)7(11)5-9(6)13/h4-5,13-14H,2-3H2,1H3
InChIKeyFPTADAVQFRPOCI-UHFFFAOYSA-N
XLogP2.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
1-(4-hydroxy-2,5-dimethylphenyl)butan-1-one
CID 81251881
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
2-amino-5-butanoyl-4-hydroxybenzonitrile
CID 14175572
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
CID 126580916
1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385
1-(2-hydroxy-5-nitrophenyl)butan-1-one
CID 23019315
ethyl 2-hydroxy-4-iodo-5-methylbenzoate
CID 166715745
1-(5-chloro-3-hydroxy-2-methylphenyl)butan-1-one
CID 90278017
1-(2-hydroxy-4-iodo-5-methylphenyl)ethanone
CID 58207836
1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one
CID 62380490

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxy-4-iodophenyl)butan-1-one?
The IUPAC name of 1-(2,5-dihydroxy-4-iodophenyl)butan-1-one (CID 118327186) is 1-(2,5-dihydroxy-4-iodophenyl)butan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxy-4-iodophenyl)butan-1-one?
The canonical SMILES for 1-(2,5-dihydroxy-4-iodophenyl)butan-1-one is CCCC(=O)c1cc(O)c(I)cc1O.
What is the InChIKey of 1-(2,5-dihydroxy-4-iodophenyl)butan-1-one?
The InChIKey is FPTADAVQFRPOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO3/c1-2-3-8(12)6-4-10(14)7(11)5-9(6)13/h4-5,13-14H,2-3H2,1H3.
What are the key properties of 1-(2,5-dihydroxy-4-iodophenyl)butan-1-one?
1-(2,5-dihydroxy-4-iodophenyl)butan-1-one has a molecular weight of 306.10 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-4-iodophenyl)butan-1-one is sourced from PubChem (CID 118327186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).