3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one

C26H34O3 — CID 91179370

IUPAC3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one
SMILESCCCCC(O)c1ccc(C2C(=O)CCC2COCc2cccc(CC)c2)cc1
InChIInChI=1S/C26H34O3/c1-3-5-9-24(27)21-10-12-22(13-11-21)26-23(14-15-25(26)28)18-29-17-20-8-6-7-19(4-2)16-20/h6-8,10-13,16,23-24,26-27H,3-5,9,14-15,17-18H2,1-2H3
InChIKeyFSLZDJLJUMYPMP-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.75
Rot. Bonds10

About 3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one

3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one (PubChem CID 91179370) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one
PubChem CID91179370
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one
SMILESCCCCC(O)c1ccc(C2C(=O)CCC2COCc2cccc(CC)c2)cc1
InChIInChI=1S/C26H34O3/c1-3-5-9-24(27)21-10-12-22(13-11-21)26-23(14-15-25(26)28)18-29-17-20-8-6-7-19(4-2)16-20/h6-8,10-13,16,23-24,26-27H,3-5,9,14-15,17-18H2,1-2H3
InChIKeyFSLZDJLJUMYPMP-UHFFFAOYSA-N
XLogP5.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one?
The IUPAC name of 3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one (CID 91179370) is 3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one is CCCCC(O)c1ccc(C2C(=O)CCC2COCc2cccc(CC)c2)cc1.
What is the InChIKey of 3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one?
The InChIKey is FSLZDJLJUMYPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-3-5-9-24(27)21-10-12-22(13-11-21)26-23(14-15-25(26)28)18-29-17-20-8-6-7-19(4-2)16-20/h6-8,10-13,16,23-24,26-27H,3-5,9,14-15,17-18H2,1-2H3.
What are the key properties of 3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one?
3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one has a molecular weight of 394.56 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 91179370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).