3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one

C22H28O3S — CID 158154531

IUPAC3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one
SMILESCCCCC(O)c1ccc(C2CCC(=O)C2COCc2cccs2)cc1
InChIInChI=1S/C22H28O3S/c1-2-3-6-21(23)17-9-7-16(8-10-17)19-11-12-22(24)20(19)15-25-14-18-5-4-13-26-18/h4-5,7-10,13,19-21,23H,2-3,6,11-12,14-15H2,1H3
InChIKeyXMHNHDCIROYCIY-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.25
Rot. Bonds9

About 3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one

3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one (PubChem CID 158154531) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is 3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one
PubChem CID158154531
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one
SMILESCCCCC(O)c1ccc(C2CCC(=O)C2COCc2cccs2)cc1
InChIInChI=1S/C22H28O3S/c1-2-3-6-21(23)17-9-7-16(8-10-17)19-11-12-22(24)20(19)15-25-14-18-5-4-13-26-18/h4-5,7-10,13,19-21,23H,2-3,6,11-12,14-15H2,1H3
InChIKeyXMHNHDCIROYCIY-UHFFFAOYSA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59668228
7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
CID 159817119
3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one
CID 91179370
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
CID 70865884
2-(hexoxymethyl)thiophene
CID 57182867
7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465600
4-hydroxy-4-[4-(thiophen-2-ylmethoxy)phenyl]butanoic acid
CID 25178168
7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68953229
7-[2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68952094
1-[4-[(1S,2S)-2-chlorocyclopentyl]phenyl]hexan-1-ol
CID 143942234
methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 129084193
1-(4-cyclopropylphenyl)octan-1-ol
CID 79980004

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one?
The IUPAC name of 3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one (CID 158154531) is 3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one.
What is the SMILES notation for 3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one?
The canonical SMILES for 3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one is CCCCC(O)c1ccc(C2CCC(=O)C2COCc2cccs2)cc1.
What is the InChIKey of 3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one?
The InChIKey is XMHNHDCIROYCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-2-3-6-21(23)17-9-7-16(8-10-17)19-11-12-22(24)20(19)15-25-14-18-5-4-13-26-18/h4-5,7-10,13,19-21,23H,2-3,6,11-12,14-15H2,1H3.
What are the key properties of 3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one?
3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one has a molecular weight of 372.53 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one is sourced from PubChem (CID 158154531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).