ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate

C13H21IO2 — CID 122230923

IUPACethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate
SMILESCCOC(=O)/C=C/CC[C@@H](C)C/C(C)=C/I
InChIInChI=1S/C13H21IO2/c1-4-16-13(15)8-6-5-7-11(2)9-12(3)10-14/h6,8,10-11H,4-5,7,9H2,1-3H3/b8-6+,12-10+/t11-/m1/s1
InChIKeyAARKRTIDWFLGIA-QZNOBOBFSA-N
MW336.21 g/mol
LogP4.25
Rot. Bonds7

About ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate

ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate (PubChem CID 122230923) has the molecular formula C13H21IO2 and a molecular weight of 336.21 g/mol. Its IUPAC name is ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate
PubChem CID122230923
Molecular FormulaC13H21IO2
Molecular Weight336.21 g/mol
Exact Mass336.06
IUPAC Nameethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate
SMILESCCOC(=O)/C=C/CC[C@@H](C)C/C(C)=C/I
InChIInChI=1S/C13H21IO2/c1-4-16-13(15)8-6-5-7-11(2)9-12(3)10-14/h6,8,10-11H,4-5,7,9H2,1-3H3/b8-6+,12-10+/t11-/m1/s1
InChIKeyAARKRTIDWFLGIA-QZNOBOBFSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate?
The IUPAC name of ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate (CID 122230923) is ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate.
What is the SMILES notation for ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate?
The canonical SMILES for ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate is CCOC(=O)/C=C/CC[C@@H](C)C/C(C)=C/I.
What is the InChIKey of ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate?
The InChIKey is AARKRTIDWFLGIA-QZNOBOBFSA-N. The full InChI is InChI=1S/C13H21IO2/c1-4-16-13(15)8-6-5-7-11(2)9-12(3)10-14/h6,8,10-11H,4-5,7,9H2,1-3H3/b8-6+,12-10+/t11-/m1/s1.
What are the key properties of ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate?
ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate has a molecular weight of 336.21 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6R,8E)-9-iodo-6,8-dimethylnona-2,8-dienoate is sourced from PubChem (CID 122230923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).