3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid

C21H24O5 — CID 15406839

IUPAC3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid
SMILESCOc1ccc(C2(C#CC(=O)O)CCCC(=O)C2)cc1OC1CCCC1
InChIInChI=1S/C21H24O5/c1-25-18-9-8-15(13-19(18)26-17-6-2-3-7-17)21(12-10-20(23)24)11-4-5-16(22)14-21/h8-9,13,17H,2-7,11,14H2,1H3,(H,23,24)
InChIKeyMBOLMCZATKILFE-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.49
Rot. Bonds4

About 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid

3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid (PubChem CID 15406839) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid
PubChem CID15406839
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid
SMILESCOc1ccc(C2(C#CC(=O)O)CCCC(=O)C2)cc1OC1CCCC1
InChIInChI=1S/C21H24O5/c1-25-18-9-8-15(13-19(18)26-17-6-2-3-7-17)21(12-10-20(23)24)11-4-5-16(22)14-21/h8-9,13,17H,2-7,11,14H2,1H3,(H,23,24)
InChIKeyMBOLMCZATKILFE-UHFFFAOYSA-N
XLogP3.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one
CID 15392008
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(hydroxymethyl)cyclobutan-1-one
CID 23298807
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
CID 152635732
methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate
CID 15392032
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbaldehyde
CID 10495633
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038
2-[1-(4-cyclopentyloxy-3-methoxyphenyl)cyclopropyl]acetic acid
CID 117469213
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid?
The IUPAC name of 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid (CID 15406839) is 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid?
The canonical SMILES for 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid is COc1ccc(C2(C#CC(=O)O)CCCC(=O)C2)cc1OC1CCCC1.
What is the InChIKey of 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid?
The InChIKey is MBOLMCZATKILFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-25-18-9-8-15(13-19(18)26-17-6-2-3-7-17)21(12-10-20(23)24)11-4-5-16(22)14-21/h8-9,13,17H,2-7,11,14H2,1H3,(H,23,24).
What are the key properties of 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid?
3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid has a molecular weight of 356.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid is sourced from PubChem (CID 15406839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).