ethyl 3-ethylhexanoate

C10H20O2 — CID 24754500

IUPACethyl 3-ethylhexanoate
SMILESCCCC(CC)CC(=O)OCC
InChIInChI=1S/C10H20O2/c1-4-7-9(5-2)8-10(11)12-6-3/h9H,4-8H2,1-3H3
InChIKeyIZJZWBNWUOYBQI-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds6

About ethyl 3-ethylhexanoate

ethyl 3-ethylhexanoate (PubChem CID 24754500) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethyl 3-ethylhexanoate.

Molecular Properties

Compound Nameethyl 3-ethylhexanoate
PubChem CID24754500
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameethyl 3-ethylhexanoate
SMILESCCCC(CC)CC(=O)OCC
InChIInChI=1S/C10H20O2/c1-4-7-9(5-2)8-10(11)12-6-3/h9H,4-8H2,1-3H3
InChIKeyIZJZWBNWUOYBQI-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3-ethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylhexanoate?
The IUPAC name of ethyl 3-ethylhexanoate (CID 24754500) is ethyl 3-ethylhexanoate.
What is the SMILES notation for ethyl 3-ethylhexanoate?
The canonical SMILES for ethyl 3-ethylhexanoate is CCCC(CC)CC(=O)OCC.
What is the InChIKey of ethyl 3-ethylhexanoate?
The InChIKey is IZJZWBNWUOYBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-7-9(5-2)8-10(11)12-6-3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 3-ethylhexanoate?
ethyl 3-ethylhexanoate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylhexanoate is sourced from PubChem (CID 24754500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).