3-methylpentanoate

C6H11O2- — CID 22173963

IUPAC3-methylpentanoate
SMILESCCC(C)CC(=O)[O-]
InChIInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyIGIDLTISMCAULB-UHFFFAOYSA-M
MW115.15 g/mol
LogP0.17
Rot. Bonds3

About 3-methylpentanoate

3-methylpentanoate (PubChem CID 22173963) has the molecular formula C6H11O2- and a molecular weight of 115.15 g/mol. Its IUPAC name is 3-methylpentanoate.

Molecular Properties

Compound Name3-methylpentanoate
PubChem CID22173963
Molecular FormulaC6H11O2-
Molecular Weight115.15 g/mol
Exact Mass115.08
IUPAC Name3-methylpentanoate
SMILESCCC(C)CC(=O)[O-]
InChIInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyIGIDLTISMCAULB-UHFFFAOYSA-M
XLogP0.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.15
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentanoate?
The IUPAC name of 3-methylpentanoate (CID 22173963) is 3-methylpentanoate.
What is the SMILES notation for 3-methylpentanoate?
The canonical SMILES for 3-methylpentanoate is CCC(C)CC(=O)[O-].
What is the InChIKey of 3-methylpentanoate?
The InChIKey is IGIDLTISMCAULB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1.
What are the key properties of 3-methylpentanoate?
3-methylpentanoate has a molecular weight of 115.15 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentanoate is sourced from PubChem (CID 22173963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).