1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one

C17H26O4 — CID 24871717

IUPAC1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
SMILESCCCCCC(CC(=O)CCc1ccc(O)c(O)c1)OC
InChIInChI=1S/C17H26O4/c1-3-4-5-6-15(21-2)12-14(18)9-7-13-8-10-16(19)17(20)11-13/h8,10-11,15,19-20H,3-7,9,12H2,1-2H3
InChIKeyQPGWJFYAIOAOBB-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.58
Rot. Bonds10

About 1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one

1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one (PubChem CID 24871717) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
PubChem CID24871717
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
SMILESCCCCCC(CC(=O)CCc1ccc(O)c(O)c1)OC
InChIInChI=1S/C17H26O4/c1-3-4-5-6-15(21-2)12-14(18)9-7-13-8-10-16(19)17(20)11-13/h8,10-11,15,19-20H,3-7,9,12H2,1-2H3
InChIKeyQPGWJFYAIOAOBB-UHFFFAOYSA-N
XLogP3.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate
CID 101213174
(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one
CID 162837226
(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
CID 58302080

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one (CID 24871717) is 1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one is CCCCCC(CC(=O)CCc1ccc(O)c(O)c1)OC.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one?
The InChIKey is QPGWJFYAIOAOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-4-5-6-15(21-2)12-14(18)9-7-13-8-10-16(19)17(20)11-13/h8,10-11,15,19-20H,3-7,9,12H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one?
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one has a molecular weight of 294.39 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one is sourced from PubChem (CID 24871717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).