5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one

C20H32O4 — CID 162922446

IUPAC5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one
SMILESCCCCCc1c(CCC(=O)CC(O)CCC)ccc(O)c1OC
InChIInChI=1S/C20H32O4/c1-4-6-7-9-18-15(11-13-19(23)20(18)24-3)10-12-17(22)14-16(21)8-5-2/h11,13,16,21,23H,4-10,12,14H2,1-3H3
InChIKeyINXSWTFQPWVYBO-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.19
Rot. Bonds12

About 5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one

5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one (PubChem CID 162922446) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one.

Molecular Properties

Compound Name5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one
PubChem CID162922446
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one
SMILESCCCCCc1c(CCC(=O)CC(O)CCC)ccc(O)c1OC
InChIInChI=1S/C20H32O4/c1-4-6-7-9-18-15(11-13-19(23)20(18)24-3)10-12-17(22)14-16(21)8-5-2/h11,13,16,21,23H,4-10,12,14H2,1-3H3
InChIKeyINXSWTFQPWVYBO-UHFFFAOYSA-N
XLogP4.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.19
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

(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
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
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4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxyphenol
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6-hydroxynonan-4-one
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3-ethyl-2-methoxy-4-propylphenol
CID 67547848
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
CID 162887606
3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
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3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid
CID 153427175
3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid
CID 141156337
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one?
The IUPAC name of 5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one (CID 162922446) is 5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one.
What is the SMILES notation for 5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one?
The canonical SMILES for 5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one is CCCCCc1c(CCC(=O)CC(O)CCC)ccc(O)c1OC.
What is the InChIKey of 5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one?
The InChIKey is INXSWTFQPWVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-4-6-7-9-18-15(11-13-19(23)20(18)24-3)10-12-17(22)14-16(21)8-5-2/h11,13,16,21,23H,4-10,12,14H2,1-3H3.
What are the key properties of 5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one?
5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one has a molecular weight of 336.47 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one is sourced from PubChem (CID 162922446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).