[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate

C25H41NO5 — CID 162995410

IUPAC[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
SMILESCCCCCC(O)CC(CCc1cc(CNC)c(O)c(OC2CCCC2)c1)OC(C)=O
InChIInChI=1S/C25H41NO5/c1-4-5-6-9-21(28)16-23(30-18(2)27)13-12-19-14-20(17-26-3)25(29)24(15-19)31-22-10-7-8-11-22/h14-15,21-23,26,28-29H,4-13,16-17H2,1-3H3
InChIKeyFPJQBMWNNHVTJY-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.63
Rot. Bonds14

About [1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate

[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate (PubChem CID 162995410) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is [1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate.

Molecular Properties

Compound Name[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
PubChem CID162995410
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Name[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
SMILESCCCCCC(O)CC(CCc1cc(CNC)c(O)c(OC2CCCC2)c1)OC(C)=O
InChIInChI=1S/C25H41NO5/c1-4-5-6-9-21(28)16-23(30-18(2)27)13-12-19-14-20(17-26-3)25(29)24(15-19)31-22-10-7-8-11-22/h14-15,21-23,26,28-29H,4-13,16-17H2,1-3H3
InChIKeyFPJQBMWNNHVTJY-UHFFFAOYSA-N
XLogP4.63
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate
CID 163047992
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate
CID 162825983
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
CID 162994100
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate
CID 163084995
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
CID 162900037
[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate
CID 163151908
1-[4-hydroxy-3-methoxy-5-(methylaminomethyl)phenyl]decane-3,5-dione
CID 163077627
2-(methylaminomethyl)-4,6-di(nonyl)phenol
CID 23346792
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539

Frequently Asked Questions

What is the IUPAC name of [1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate?
The IUPAC name of [1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate (CID 162995410) is [1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate.
What is the SMILES notation for [1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate?
The canonical SMILES for [1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate is CCCCCC(O)CC(CCc1cc(CNC)c(O)c(OC2CCCC2)c1)OC(C)=O.
What is the InChIKey of [1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate?
The InChIKey is FPJQBMWNNHVTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO5/c1-4-5-6-9-21(28)16-23(30-18(2)27)13-12-19-14-20(17-26-3)25(29)24(15-19)31-22-10-7-8-11-22/h14-15,21-23,26,28-29H,4-13,16-17H2,1-3H3.
What are the key properties of [1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate?
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate has a molecular weight of 435.61 g/mol, XLogP of 4.63, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate is sourced from PubChem (CID 162995410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).