(6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one

C22H34O3 — CID 162992175

IUPAC(6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one
SMILESCCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)CCC(C)C
InChIInChI=1S/C22H34O3/c1-5-6-7-18(9-8-17(2)3)10-13-20(23)14-11-19-12-15-21(24)22(16-19)25-4/h10,12-13,15-18,24H,5-9,11,14H2,1-4H3/t18-/m0/s1
InChIKeyBTRGLLIVOOMALO-SFHVURJKSA-N
MW346.51 g/mol
LogP5.70
Rot. Bonds12

About (6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one

(6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one (PubChem CID 162992175) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one.

Molecular Properties

Compound Name(6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one
PubChem CID162992175
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one
SMILESCCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)CCC(C)C
InChIInChI=1S/C22H34O3/c1-5-6-7-18(9-8-17(2)3)10-13-20(23)14-11-19-12-15-21(24)22(16-19)25-4/h10,12-13,15-18,24H,5-9,11,14H2,1-4H3/t18-/m0/s1
InChIKeyBTRGLLIVOOMALO-SFHVURJKSA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
CID 162944026
(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
CID 163096599
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
CID 162838189
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
CID 140538864
(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
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
CID 21224421
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568

Frequently Asked Questions

What is the IUPAC name of (6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one?
The IUPAC name of (6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one (CID 162992175) is (6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one.
What is the SMILES notation for (6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one?
The canonical SMILES for (6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one is CCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)CCC(C)C.
What is the InChIKey of (6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one?
The InChIKey is BTRGLLIVOOMALO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34O3/c1-5-6-7-18(9-8-17(2)3)10-13-20(23)14-11-19-12-15-21(24)22(16-19)25-4/h10,12-13,15-18,24H,5-9,11,14H2,1-4H3/t18-/m0/s1.
What are the key properties of (6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one?
(6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one has a molecular weight of 346.51 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one is sourced from PubChem (CID 162992175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).