1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one

C12H14Cl2O2 — CID 21284636

IUPAC1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-2-3-4-5-11(15)8-6-9(13)12(16)10(14)7-8/h6-7,16H,2-5H2,1H3
InChIKeyIBFPBPHOEFIMQD-UHFFFAOYSA-N
MW261.15 g/mol
LogP4.46
Rot. Bonds5

About 1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one

1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one (PubChem CID 21284636) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one.

Molecular Properties

Compound Name1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one
PubChem CID21284636
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-2-3-4-5-11(15)8-6-9(13)12(16)10(14)7-8/h6-7,16H,2-5H2,1H3
InChIKeyIBFPBPHOEFIMQD-UHFFFAOYSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-4-hydroxyphenyl)hexan-1-one?
The IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one (CID 21284636) is 1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one.
What is the SMILES notation for 1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one?
The canonical SMILES for 1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one is CCCCCC(=O)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one?
The InChIKey is IBFPBPHOEFIMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-2-3-4-5-11(15)8-6-9(13)12(16)10(14)7-8/h6-7,16H,2-5H2,1H3.
What are the key properties of 1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one?
1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one has a molecular weight of 261.15 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-hydroxyphenyl)hexan-1-one is sourced from PubChem (CID 21284636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).