3-pyridin-4-ylpropyl pentanoate

C13H19NO2 — CID 78842155

IUPAC3-pyridin-4-ylpropyl pentanoate
SMILESCCCCC(=O)OCCCc1ccncc1
InChIInChI=1S/C13H19NO2/c1-2-3-6-13(15)16-11-4-5-12-7-9-14-10-8-12/h7-10H,2-6,11H2,1H3
InChIKeyGBCRPACVFBWGKO-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.75
Rot. Bonds7

About 3-pyridin-4-ylpropyl pentanoate

3-pyridin-4-ylpropyl pentanoate (PubChem CID 78842155) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl pentanoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl pentanoate
PubChem CID78842155
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-pyridin-4-ylpropyl pentanoate
SMILESCCCCC(=O)OCCCc1ccncc1
InChIInChI=1S/C13H19NO2/c1-2-3-6-13(15)16-11-4-5-12-7-9-14-10-8-12/h7-10H,2-6,11H2,1H3
InChIKeyGBCRPACVFBWGKO-UHFFFAOYSA-N
XLogP2.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
3-pyridin-4-ylpropyl 5-(4-fluorophenyl)-5-oxopentanoate
CID 87044345
butyl 4-(4-aminophenyl)butanoate
CID 89374601
3-pyridin-4-ylpropyl 2-methylpentanoate
CID 78841674
ethyl 4-oxo-5-(3-pyridin-4-ylpropoxy)pentanoate
CID 103484981
3-pyridin-4-ylpropyl 4-(cyclopropanecarbonylamino)butanoate
CID 60554630
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71069948
bis(3-phenylpropyl) hexanedioate
CID 59854363

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl pentanoate?
The IUPAC name of 3-pyridin-4-ylpropyl pentanoate (CID 78842155) is 3-pyridin-4-ylpropyl pentanoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl pentanoate?
The canonical SMILES for 3-pyridin-4-ylpropyl pentanoate is CCCCC(=O)OCCCc1ccncc1.
What is the InChIKey of 3-pyridin-4-ylpropyl pentanoate?
The InChIKey is GBCRPACVFBWGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-6-13(15)16-11-4-5-12-7-9-14-10-8-12/h7-10H,2-6,11H2,1H3.
What are the key properties of 3-pyridin-4-ylpropyl pentanoate?
3-pyridin-4-ylpropyl pentanoate has a molecular weight of 221.30 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl pentanoate is sourced from PubChem (CID 78842155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).