1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one

C17H27NO4 — CID 162955116

IUPAC1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
SMILESCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OCNC
InChIInChI=1S/C17H27NO4/c1-4-5-15(22-12-18-2)11-14(19)8-6-13-7-9-16(20)17(10-13)21-3/h7,9-10,15,18,20H,4-6,8,11-12H2,1-3H3
InChIKeyWZHUVGMMRDZBCN-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.65
Rot. Bonds11

About 1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one

1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one (PubChem CID 162955116) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
PubChem CID162955116
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
SMILESCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OCNC
InChIInChI=1S/C17H27NO4/c1-4-5-15(22-12-18-2)11-14(19)8-6-13-7-9-16(20)17(10-13)21-3/h7,9-10,15,18,20H,4-6,8,11-12H2,1-3H3
InChIKeyWZHUVGMMRDZBCN-UHFFFAOYSA-N
XLogP2.65
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955117
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
CID 162849811
(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
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one
CID 162837321
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717
CID 175936648
CID 175936648
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one (CID 162955116) is 1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one is CCCC(CC(=O)CCc1ccc(O)c(OC)c1)OCNC.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one?
The InChIKey is WZHUVGMMRDZBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-4-5-15(22-12-18-2)11-14(19)8-6-13-7-9-16(20)17(10-13)21-3/h7,9-10,15,18,20H,4-6,8,11-12H2,1-3H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one?
1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one has a molecular weight of 309.41 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one is sourced from PubChem (CID 162955116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).