1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one

C13H16Cl2O3 — CID 122182552

IUPAC1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one
SMILESCCCCCC(=O)c1c(O)c(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C13H16Cl2O3/c1-3-4-5-6-8(16)9-12(17)10(14)7(2)11(15)13(9)18/h17-18H,3-6H2,1-2H3
InChIKeyPCVSDQVOWQEFQZ-UHFFFAOYSA-N
MW291.17 g/mol
LogP4.48
Rot. Bonds5

About 1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one

1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one (PubChem CID 122182552) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is 1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one.

Molecular Properties

Compound Name1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one
PubChem CID122182552
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Name1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one
SMILESCCCCCC(=O)c1c(O)c(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C13H16Cl2O3/c1-3-4-5-6-8(16)9-12(17)10(14)7(2)11(15)13(9)18/h17-18H,3-6H2,1-2H3
InChIKeyPCVSDQVOWQEFQZ-UHFFFAOYSA-N
XLogP4.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one?
The IUPAC name of 1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one (CID 122182552) is 1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one.
What is the SMILES notation for 1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one?
The canonical SMILES for 1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one is CCCCCC(=O)c1c(O)c(Cl)c(C)c(Cl)c1O.
What is the InChIKey of 1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one?
The InChIKey is PCVSDQVOWQEFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-3-4-5-6-8(16)9-12(17)10(14)7(2)11(15)13(9)18/h17-18H,3-6H2,1-2H3.
What are the key properties of 1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one?
1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one has a molecular weight of 291.17 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one is sourced from PubChem (CID 122182552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).