3-ethoxypentanoate

C7H13O3- — CID 21282402

IUPAC3-ethoxypentanoate
SMILESCCOC(CC)CC(=O)[O-]
InChIInChI=1S/C7H14O3/c1-3-6(10-4-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyKGQIPOITYJJHSU-UHFFFAOYSA-M
MW145.18 g/mol
LogP-0.06
Rot. Bonds5

About 3-ethoxypentanoate

3-ethoxypentanoate (PubChem CID 21282402) has the molecular formula C7H13O3- and a molecular weight of 145.18 g/mol. Its IUPAC name is 3-ethoxypentanoate.

Molecular Properties

Compound Name3-ethoxypentanoate
PubChem CID21282402
Molecular FormulaC7H13O3-
Molecular Weight145.18 g/mol
Exact Mass145.09
IUPAC Name3-ethoxypentanoate
SMILESCCOC(CC)CC(=O)[O-]
InChIInChI=1S/C7H14O3/c1-3-6(10-4-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyKGQIPOITYJJHSU-UHFFFAOYSA-M
XLogP-0.06
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxypentanoate?
The IUPAC name of 3-ethoxypentanoate (CID 21282402) is 3-ethoxypentanoate.
What is the SMILES notation for 3-ethoxypentanoate?
The canonical SMILES for 3-ethoxypentanoate is CCOC(CC)CC(=O)[O-].
What is the InChIKey of 3-ethoxypentanoate?
The InChIKey is KGQIPOITYJJHSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O3/c1-3-6(10-4-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 3-ethoxypentanoate?
3-ethoxypentanoate has a molecular weight of 145.18 g/mol, XLogP of -0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypentanoate is sourced from PubChem (CID 21282402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).