ethyl undec-5-ynoate

C13H22O2 — CID 135056494

IUPACethyl undec-5-ynoate
SMILESCCCCCC#CCCCC(=O)OCC
InChIInChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-7,10-12H2,1-2H3
InChIKeyCZGMPPHIRASFHS-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.30
Rot. Bonds7

About ethyl undec-5-ynoate

ethyl undec-5-ynoate (PubChem CID 135056494) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl undec-5-ynoate.

Molecular Properties

Compound Nameethyl undec-5-ynoate
PubChem CID135056494
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl undec-5-ynoate
SMILESCCCCCC#CCCCC(=O)OCC
InChIInChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-7,10-12H2,1-2H3
InChIKeyCZGMPPHIRASFHS-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl undec-5-ynoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl hexanoate;nickel(2+)
CID 162067155
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;tungsten
CID 175314088
ethyl tetradecanoate
CID 89052756
ethyl hexanoate;titanium
CID 87406037
CID 87572227
CID 87572227
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;gadolinium
CID 174444534
ethyl undecanoate
CID 12327
ethyl hexanoate;rhodium
CID 87383837
ethyl hexanoate;zirconium(2+)
CID 161370000

Frequently Asked Questions

What is the IUPAC name of ethyl undec-5-ynoate?
The IUPAC name of ethyl undec-5-ynoate (CID 135056494) is ethyl undec-5-ynoate.
What is the SMILES notation for ethyl undec-5-ynoate?
The canonical SMILES for ethyl undec-5-ynoate is CCCCCC#CCCCC(=O)OCC.
What is the InChIKey of ethyl undec-5-ynoate?
The InChIKey is CZGMPPHIRASFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-7,10-12H2,1-2H3.
What are the key properties of ethyl undec-5-ynoate?
ethyl undec-5-ynoate has a molecular weight of 210.32 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl undec-5-ynoate is sourced from PubChem (CID 135056494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).