methyl 2-propylpentanoate;1-propylpyridin-1-ium

C17H30NO2+ — CID 161205802

IUPACmethyl 2-propylpentanoate;1-propylpyridin-1-ium
SMILESCCCC(CCC)C(=O)OC.CCC[n+]1ccccc1
InChIInChI=1S/C9H18O2.C8H12N/c1-4-6-8(7-5-2)9(10)11-3;1-2-6-9-7-4-3-5-8-9/h8H,4-7H2,1-3H3;3-5,7-8H,2,6H2,1H3/q;+1
InChIKeyUVOQRPRRZQDGIW-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.76
Rot. Bonds7

About methyl 2-propylpentanoate;1-propylpyridin-1-ium

methyl 2-propylpentanoate;1-propylpyridin-1-ium (PubChem CID 161205802) has the molecular formula C17H30NO2+ and a molecular weight of 280.43 g/mol. Its IUPAC name is methyl 2-propylpentanoate;1-propylpyridin-1-ium.

Molecular Properties

Compound Namemethyl 2-propylpentanoate;1-propylpyridin-1-ium
PubChem CID161205802
Molecular FormulaC17H30NO2+
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Namemethyl 2-propylpentanoate;1-propylpyridin-1-ium
SMILESCCCC(CCC)C(=O)OC.CCC[n+]1ccccc1
InChIInChI=1S/C9H18O2.C8H12N/c1-4-6-8(7-5-2)9(10)11-3;1-2-6-9-7-4-3-5-8-9/h8H,4-7H2,1-3H3;3-5,7-8H,2,6H2,1H3/q;+1
InChIKeyUVOQRPRRZQDGIW-UHFFFAOYSA-N
XLogP3.76
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-propylpentanoate;1-propylpyridin-1-ium?
The IUPAC name of methyl 2-propylpentanoate;1-propylpyridin-1-ium (CID 161205802) is methyl 2-propylpentanoate;1-propylpyridin-1-ium.
What is the SMILES notation for methyl 2-propylpentanoate;1-propylpyridin-1-ium?
The canonical SMILES for methyl 2-propylpentanoate;1-propylpyridin-1-ium is CCCC(CCC)C(=O)OC.CCC[n+]1ccccc1.
What is the InChIKey of methyl 2-propylpentanoate;1-propylpyridin-1-ium?
The InChIKey is UVOQRPRRZQDGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C8H12N/c1-4-6-8(7-5-2)9(10)11-3;1-2-6-9-7-4-3-5-8-9/h8H,4-7H2,1-3H3;3-5,7-8H,2,6H2,1H3/q;+1.
What are the key properties of methyl 2-propylpentanoate;1-propylpyridin-1-ium?
methyl 2-propylpentanoate;1-propylpyridin-1-ium has a molecular weight of 280.43 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propylpentanoate;1-propylpyridin-1-ium is sourced from PubChem (CID 161205802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).