ethyl octanoate

C10H20O2 — CID 7799

IUPACethyl octanoate
SMILESCCCCCCCC(=O)OCC
InChIInChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChIKeyYYZUSRORWSJGET-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.91
Rot. Bonds7

About ethyl octanoate

ethyl octanoate (PubChem CID 7799) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethyl octanoate.

Molecular Properties

Compound Nameethyl octanoate
PubChem CID7799
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameethyl octanoate
SMILESCCCCCCCC(=O)OCC
InChIInChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChIKeyYYZUSRORWSJGET-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl octanoate?
The IUPAC name of ethyl octanoate (CID 7799) is ethyl octanoate.
What is the SMILES notation for ethyl octanoate?
The canonical SMILES for ethyl octanoate is CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl octanoate?
The InChIKey is YYZUSRORWSJGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3.
What are the key properties of ethyl octanoate?
ethyl octanoate has a molecular weight of 172.27 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl octanoate is sourced from PubChem (CID 7799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).