4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid

C25H41NO3 — CID 123657572

IUPAC4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid
SMILESCCCCCCCCC(C)Oc1cccc(C2CCCN(CCCC(=O)O)C2)c1
InChIInChI=1S/C25H41NO3/c1-3-4-5-6-7-8-12-21(2)29-24-15-9-13-22(19-24)23-14-10-17-26(20-23)18-11-16-25(27)28/h9,13,15,19,21,23H,3-8,10-12,14,16-18,20H2,1-2H3,(H,27,28)
InChIKeyZHSVEOPQWSSUNC-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.25
Rot. Bonds14

About 4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid

4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid (PubChem CID 123657572) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid
PubChem CID123657572
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid
SMILESCCCCCCCCC(C)Oc1cccc(C2CCCN(CCCC(=O)O)C2)c1
InChIInChI=1S/C25H41NO3/c1-3-4-5-6-7-8-12-21(2)29-24-15-9-13-22(19-24)23-14-10-17-26(20-23)18-11-16-25(27)28/h9,13,15,19,21,23H,3-8,10-12,14,16-18,20H2,1-2H3,(H,27,28)
InChIKeyZHSVEOPQWSSUNC-UHFFFAOYSA-N
XLogP6.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylpiperidin-1-yl)butanoic acid
CID 156599277
4-[4-(3-methoxyphenyl)piperidin-1-yl]butanoic acid
CID 119135089
3-[(3S)-1-butylpiperidin-3-yl]phenol
CID 12937975
[3-(1-propylpiperidin-3-yl)phenyl] 2,2-dimethylpropanoate
CID 23045628
[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate
CID 70348607
3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidine;4-[3-[3-(4-tert-butylcyclohexyl)oxyphenyl]piperidin-1-yl]butanoic acid;ethyl 4-bromobutanoate
CID 161471208
11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
CID 141405915
(3S)-3-(3-methoxyphenyl)-1-(3-phenylpropyl)piperidine
CID 54564163
1-[(3R)-3-(3-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 10753027
(3S)-1-ethyl-3-(3-methoxyphenyl)piperidine
CID 22856997
decan-2-yloxybenzene
CID 12838331
6-(4-heptylphenoxy)heptanoic acid
CID 22902780

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid (CID 123657572) is 4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid is CCCCCCCCC(C)Oc1cccc(C2CCCN(CCCC(=O)O)C2)c1.
What is the InChIKey of 4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid?
The InChIKey is ZHSVEOPQWSSUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-3-4-5-6-7-8-12-21(2)29-24-15-9-13-22(19-24)23-14-10-17-26(20-23)18-11-16-25(27)28/h9,13,15,19,21,23H,3-8,10-12,14,16-18,20H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid?
4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid has a molecular weight of 403.61 g/mol, XLogP of 6.25, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 123657572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).