ethyl 10,11-diiodoundec-10-enoate

C13H22I2O2 — CID 3023911

IUPACethyl 10,11-diiodoundec-10-enoate
SMILESCCOC(=O)CCCCCCCCC(I)=CI
InChIInChI=1S/C13H22I2O2/c1-2-17-13(16)10-8-6-4-3-5-7-9-12(15)11-14/h11H,2-10H2,1H3
InChIKeyIUWRZBSPIGLBRX-UHFFFAOYSA-N
MW464.13 g/mol
LogP5.38
Rot. Bonds10

About ethyl 10,11-diiodoundec-10-enoate

ethyl 10,11-diiodoundec-10-enoate (PubChem CID 3023911) has the molecular formula C13H22I2O2 and a molecular weight of 464.13 g/mol. Its IUPAC name is ethyl 10,11-diiodoundec-10-enoate.

Molecular Properties

Compound Nameethyl 10,11-diiodoundec-10-enoate
PubChem CID3023911
Molecular FormulaC13H22I2O2
Molecular Weight464.13 g/mol
Exact Mass463.97
IUPAC Nameethyl 10,11-diiodoundec-10-enoate
SMILESCCOC(=O)CCCCCCCCC(I)=CI
InChIInChI=1S/C13H22I2O2/c1-2-17-13(16)10-8-6-4-3-5-7-9-12(15)11-14/h11H,2-10H2,1H3
InChIKeyIUWRZBSPIGLBRX-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.13
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 6-iodohexanoate
CID 10880140
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl (E)-11-iodoundec-10-enoate
CID 100951018
ethyl 11-acetylsulfanylundecanoate
CID 122387380
23-ethoxy-23-oxotricosanoic acid
CID 67326593
ethyl decanoate;methanol
CID 161391102

Frequently Asked Questions

What is the IUPAC name of ethyl 10,11-diiodoundec-10-enoate?
The IUPAC name of ethyl 10,11-diiodoundec-10-enoate (CID 3023911) is ethyl 10,11-diiodoundec-10-enoate.
What is the SMILES notation for ethyl 10,11-diiodoundec-10-enoate?
The canonical SMILES for ethyl 10,11-diiodoundec-10-enoate is CCOC(=O)CCCCCCCCC(I)=CI.
What is the InChIKey of ethyl 10,11-diiodoundec-10-enoate?
The InChIKey is IUWRZBSPIGLBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22I2O2/c1-2-17-13(16)10-8-6-4-3-5-7-9-12(15)11-14/h11H,2-10H2,1H3.
What are the key properties of ethyl 10,11-diiodoundec-10-enoate?
ethyl 10,11-diiodoundec-10-enoate has a molecular weight of 464.13 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10,11-diiodoundec-10-enoate is sourced from PubChem (CID 3023911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).