[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate

C21H33NO5 — CID 163097670

IUPAC[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate
SMILESCCCCCC(CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O
InChIInChI=1S/C21H33NO5/c1-5-6-7-8-19(27-15(2)23)13-18(24)10-9-16-12-21(26-4)20(25)11-17(16)14-22-3/h11-12,19,22,25H,5-10,13-14H2,1-4H3
InChIKeyIKQQUJLKEVYKOC-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.52
Rot. Bonds13

About [1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate

[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate (PubChem CID 163097670) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is [1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate.

Molecular Properties

Compound Name[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate
PubChem CID163097670
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate
SMILESCCCCCC(CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O
InChIInChI=1S/C21H33NO5/c1-5-6-7-8-19(27-15(2)23)13-18(24)10-9-16-12-21(26-4)20(25)11-17(16)14-22-3/h11-12,19,22,25H,5-10,13-14H2,1-4H3
InChIKeyIKQQUJLKEVYKOC-UHFFFAOYSA-N
XLogP3.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
(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
1-[4-hydroxy-3-methoxy-5-(methylaminomethyl)phenyl]decane-3,5-dione
CID 163077627
[(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
CID 44606855
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
CID 71347989
(3R)-3-acetyloxynonanoic acid
CID 54016264
2-methoxy-5-methyl-4-(methylaminomethyl)phenol
CID 105422769

Frequently Asked Questions

What is the IUPAC name of [1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate?
The IUPAC name of [1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate (CID 163097670) is [1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate.
What is the SMILES notation for [1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate?
The canonical SMILES for [1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate is CCCCCC(CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O.
What is the InChIKey of [1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate?
The InChIKey is IKQQUJLKEVYKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-5-6-7-8-19(27-15(2)23)13-18(24)10-9-16-12-21(26-4)20(25)11-17(16)14-22-3/h11-12,19,22,25H,5-10,13-14H2,1-4H3.
What are the key properties of [1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate?
[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate has a molecular weight of 379.50 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate is sourced from PubChem (CID 163097670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).