ethyl undecanoate

C13H26O2 — CID 12327

IUPACethyl undecanoate
SMILESCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3
InChIKeyIAFQYUQIAOWKSB-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.08
Rot. Bonds10

About ethyl undecanoate

ethyl undecanoate (PubChem CID 12327) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is ethyl undecanoate.

Molecular Properties

Compound Nameethyl undecanoate
PubChem CID12327
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameethyl undecanoate
SMILESCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3
InChIKeyIAFQYUQIAOWKSB-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.08
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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Related Compounds

pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl decanoate;methanol
CID 161391102
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;nickel(2+)
CID 162067155
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;titanium
CID 87406037
ethyl hexanoate;rhodium
CID 87383837

Frequently Asked Questions

What is the IUPAC name of ethyl undecanoate?
The IUPAC name of ethyl undecanoate (CID 12327) is ethyl undecanoate.
What is the SMILES notation for ethyl undecanoate?
The canonical SMILES for ethyl undecanoate is CCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl undecanoate?
The InChIKey is IAFQYUQIAOWKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3.
What are the key properties of ethyl undecanoate?
ethyl undecanoate has a molecular weight of 214.35 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl undecanoate is sourced from PubChem (CID 12327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).