2-propylpentanoate

C8H15O2- — CID 3549980

IUPAC2-propylpentanoate
SMILESCCCC(CCC)C(=O)[O-]
InChIInChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1
InChIKeyNIJJYAXOARWZEE-UHFFFAOYSA-M
MW143.21 g/mol
LogP0.95
Rot. Bonds5

About 2-propylpentanoate

2-propylpentanoate (PubChem CID 3549980) has the molecular formula C8H15O2- and a molecular weight of 143.21 g/mol. Its IUPAC name is 2-propylpentanoate.

Molecular Properties

Compound Name2-propylpentanoate
PubChem CID3549980
Molecular FormulaC8H15O2-
Molecular Weight143.21 g/mol
Exact Mass143.11
IUPAC Name2-propylpentanoate
SMILESCCCC(CCC)C(=O)[O-]
InChIInChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1
InChIKeyNIJJYAXOARWZEE-UHFFFAOYSA-M
XLogP0.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propylpentanoate?
The IUPAC name of 2-propylpentanoate (CID 3549980) is 2-propylpentanoate.
What is the SMILES notation for 2-propylpentanoate?
The canonical SMILES for 2-propylpentanoate is CCCC(CCC)C(=O)[O-].
What is the InChIKey of 2-propylpentanoate?
The InChIKey is NIJJYAXOARWZEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 2-propylpentanoate?
2-propylpentanoate has a molecular weight of 143.21 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpentanoate is sourced from PubChem (CID 3549980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).