1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one

C20H32O4 — CID 86067818

IUPAC1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
SMILESCCCCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC
InChIInChI=1S/C20H32O4/c1-4-5-6-7-8-9-18(23-2)15-17(21)12-10-16-11-13-19(22)20(14-16)24-3/h11,13-14,18,22H,4-10,12,15H2,1-3H3
InChIKeyFTJQWKHHXIINKC-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.67
Rot. Bonds13

About 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one

1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one (PubChem CID 86067818) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
PubChem CID86067818
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
SMILESCCCCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC
InChIInChI=1S/C20H32O4/c1-4-5-6-7-8-9-18(23-2)15-17(21)12-10-16-11-13-19(22)20(14-16)24-3/h11,13-14,18,22H,4-10,12,15H2,1-3H3
InChIKeyFTJQWKHHXIINKC-UHFFFAOYSA-N
XLogP4.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717
(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
(5R)-1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955117
1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955116
(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
CID 163096599
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
CID 162849811
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one (CID 86067818) is 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one is CCCCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one?
The InChIKey is FTJQWKHHXIINKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-4-5-6-7-8-9-18(23-2)15-17(21)12-10-16-11-13-19(22)20(14-16)24-3/h11,13-14,18,22H,4-10,12,15H2,1-3H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one?
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one has a molecular weight of 336.47 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one is sourced from PubChem (CID 86067818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).