3-pyridin-4-ylpropyl 2-methylpentanoate

C14H21NO2 — CID 78841674

IUPAC3-pyridin-4-ylpropyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OCCCc1ccncc1
InChIInChI=1S/C14H21NO2/c1-3-5-12(2)14(16)17-11-4-6-13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3
InChIKeyWIFILABGPQGTAQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.99
Rot. Bonds7

About 3-pyridin-4-ylpropyl 2-methylpentanoate

3-pyridin-4-ylpropyl 2-methylpentanoate (PubChem CID 78841674) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 2-methylpentanoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 2-methylpentanoate
PubChem CID78841674
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-pyridin-4-ylpropyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OCCCc1ccncc1
InChIInChI=1S/C14H21NO2/c1-3-5-12(2)14(16)17-11-4-6-13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3
InChIKeyWIFILABGPQGTAQ-UHFFFAOYSA-N
XLogP2.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.99
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

3-pyridin-4-ylpropyl pentanoate
CID 78842155
2-(3-pyridin-4-ylpropoxy)hexanoic acid
CID 113373469
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
methyl 2-amino-5-pyridin-4-ylpentanoate
CID 116851646
3-pyridin-4-ylpropyl 4-ethoxybenzoate
CID 134050749
N-propan-2-yl-2-(3-pyridin-4-ylpropoxy)pentan-1-amine
CID 83044112
3-pyridin-4-ylpropyl 5-ethylfuran-2-carboxylate
CID 60554697
[5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate
CID 88990613
3-pyridin-4-ylpropyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 60554371
propan-2-yl 4-pyridin-4-ylbutanoate
CID 159454853
N-ethyl-2-(3-pyridin-4-ylpropoxy)pentan-1-amine
CID 83044289

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 2-methylpentanoate?
The IUPAC name of 3-pyridin-4-ylpropyl 2-methylpentanoate (CID 78841674) is 3-pyridin-4-ylpropyl 2-methylpentanoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 2-methylpentanoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 2-methylpentanoate is CCCC(C)C(=O)OCCCc1ccncc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 2-methylpentanoate?
The InChIKey is WIFILABGPQGTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-5-12(2)14(16)17-11-4-6-13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 3-pyridin-4-ylpropyl 2-methylpentanoate?
3-pyridin-4-ylpropyl 2-methylpentanoate has a molecular weight of 235.33 g/mol, XLogP of 2.99, 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 2-methylpentanoate is sourced from PubChem (CID 78841674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).