1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one

C15H20Cl2O4 — CID 42600341

IUPAC1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1c(O)c(Cl)c(OC)c(Cl)c1O
InChIInChI=1S/C15H20Cl2O4/c1-3-4-5-6-7-8-9(18)10-13(19)11(16)15(21-2)12(17)14(10)20/h19-20H,3-8H2,1-2H3
InChIKeyFQSJIDRYXDGPNX-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.96
Rot. Bonds8

About 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one

1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one (PubChem CID 42600341) has the molecular formula C15H20Cl2O4 and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one.

Molecular Properties

Compound Name1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one
PubChem CID42600341
Molecular FormulaC15H20Cl2O4
Molecular Weight335.23 g/mol
Exact Mass334.07
IUPAC Name1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1c(O)c(Cl)c(OC)c(Cl)c1O
InChIInChI=1S/C15H20Cl2O4/c1-3-4-5-6-7-8-9(18)10-13(19)11(16)15(21-2)12(17)14(10)20/h19-20H,3-8H2,1-2H3
InChIKeyFQSJIDRYXDGPNX-UHFFFAOYSA-N
XLogP4.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
CID 171120738
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
CID 14873626
methyl 3,5-dichloro-2-hydroxy-4,6-dimethoxybenzoate
CID 154361957
1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one
CID 91745859
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one
CID 103435068

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one?
The IUPAC name of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one (CID 42600341) is 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one.
What is the SMILES notation for 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one?
The canonical SMILES for 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one is CCCCCCCC(=O)c1c(O)c(Cl)c(OC)c(Cl)c1O.
What is the InChIKey of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one?
The InChIKey is FQSJIDRYXDGPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2O4/c1-3-4-5-6-7-8-9(18)10-13(19)11(16)15(21-2)12(17)14(10)20/h19-20H,3-8H2,1-2H3.
What are the key properties of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one?
1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one has a molecular weight of 335.23 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one is sourced from PubChem (CID 42600341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).