ethoxycarbonyl octanoate

C11H20O4 — CID 10910940

IUPACethoxycarbonyl octanoate
SMILESCCCCCCCC(=O)OC(=O)OCC
InChIInChI=1S/C11H20O4/c1-3-5-6-7-8-9-10(12)15-11(13)14-4-2/h3-9H2,1-2H3
InChIKeyAUEVYYBZJPZXPR-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.05
Rot. Bonds7

About ethoxycarbonyl octanoate

ethoxycarbonyl octanoate (PubChem CID 10910940) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethoxycarbonyl octanoate.

Molecular Properties

Compound Nameethoxycarbonyl octanoate
PubChem CID10910940
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethoxycarbonyl octanoate
SMILESCCCCCCCC(=O)OC(=O)OCC
InChIInChI=1S/C11H20O4/c1-3-5-6-7-8-9-10(12)15-11(13)14-4-2/h3-9H2,1-2H3
InChIKeyAUEVYYBZJPZXPR-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Dibutyl Sebacate
CID 7986
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Methyl Octanoate
CID 8091
Methyl Myristate
CID 31284
Methyl nonanoate
CID 15606
Ethyl Heptanoate
CID 7797
Diethyl Sebacate
CID 8049
Ethyl Dodecanoate
CID 7800
Hexyl Octanoate
CID 14228
Methyl heptanoate
CID 7826
Ethyl octanoate
CID 7799

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl octanoate?
The IUPAC name of ethoxycarbonyl octanoate (CID 10910940) is ethoxycarbonyl octanoate.
What is the SMILES notation for ethoxycarbonyl octanoate?
The canonical SMILES for ethoxycarbonyl octanoate is CCCCCCCC(=O)OC(=O)OCC.
What is the InChIKey of ethoxycarbonyl octanoate?
The InChIKey is AUEVYYBZJPZXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-5-6-7-8-9-10(12)15-11(13)14-4-2/h3-9H2,1-2H3.
What are the key properties of ethoxycarbonyl octanoate?
ethoxycarbonyl octanoate has a molecular weight of 216.28 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl octanoate is sourced from PubChem (CID 10910940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).