4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid

C21H41NO5 — CID 58391235

IUPAC4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid
SMILESCCCCCCCOCC(CN1CCCCC1)OCCOCCCC(=O)O
InChIInChI=1S/C21H41NO5/c1-2-3-4-5-9-14-26-19-20(18-22-12-7-6-8-13-22)27-17-16-25-15-10-11-21(23)24/h20H,2-19H2,1H3,(H,23,24)
InChIKeyHNAVNBXFNMDPRR-UHFFFAOYSA-N
MW387.56 g/mol
LogP3.73
Rot. Bonds18

About 4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid

4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid (PubChem CID 58391235) has the molecular formula C21H41NO5 and a molecular weight of 387.56 g/mol. Its IUPAC name is 4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid
PubChem CID58391235
Molecular FormulaC21H41NO5
Molecular Weight387.56 g/mol
Exact Mass387.30
IUPAC Name4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid
SMILESCCCCCCCOCC(CN1CCCCC1)OCCOCCCC(=O)O
InChIInChI=1S/C21H41NO5/c1-2-3-4-5-9-14-26-19-20(18-22-12-7-6-8-13-22)27-17-16-25-15-10-11-21(23)24/h20H,2-19H2,1H3,(H,23,24)
InChIKeyHNAVNBXFNMDPRR-UHFFFAOYSA-N
XLogP3.73
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate
CID 167096250
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid
CID 88821065
15-pentoxypentadecanoic acid
CID 89280169
3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
CID 23432881
2-[2-(2-dodecoxyethoxy)ethoxymethyl]propanedioic acid
CID 174568583
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid
CID 87149204
1-[2-(2-decoxyethoxy)ethyl]piperidine
CID 175686195
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid?
The IUPAC name of 4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid (CID 58391235) is 4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid.
What is the SMILES notation for 4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid?
The canonical SMILES for 4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid is CCCCCCCOCC(CN1CCCCC1)OCCOCCCC(=O)O.
What is the InChIKey of 4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid?
The InChIKey is HNAVNBXFNMDPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO5/c1-2-3-4-5-9-14-26-19-20(18-22-12-7-6-8-13-22)27-17-16-25-15-10-11-21(23)24/h20H,2-19H2,1H3,(H,23,24).
What are the key properties of 4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid?
4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid has a molecular weight of 387.56 g/mol, XLogP of 3.73, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid is sourced from PubChem (CID 58391235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).