ethyl (E)-7-iodo-2-methyldodec-2-enoate

C15H27IO2 — CID 10666559

IUPACethyl (E)-7-iodo-2-methyldodec-2-enoate
SMILESCCCCCC(I)CCC/C=C(\C)C(=O)OCC
InChIInChI=1S/C15H27IO2/c1-4-6-7-11-14(16)12-9-8-10-13(3)15(17)18-5-2/h10,14H,4-9,11-12H2,1-3H3/b13-10+
InChIKeyOCXSADFKBFRBEV-JLHYYAGUSA-N
MW366.28 g/mol
LogP5.05
Rot. Bonds10

About ethyl (E)-7-iodo-2-methyldodec-2-enoate

ethyl (E)-7-iodo-2-methyldodec-2-enoate (PubChem CID 10666559) has the molecular formula C15H27IO2 and a molecular weight of 366.28 g/mol. Its IUPAC name is ethyl (E)-7-iodo-2-methyldodec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-iodo-2-methyldodec-2-enoate
PubChem CID10666559
Molecular FormulaC15H27IO2
Molecular Weight366.28 g/mol
Exact Mass366.11
IUPAC Nameethyl (E)-7-iodo-2-methyldodec-2-enoate
SMILESCCCCCC(I)CCC/C=C(\C)C(=O)OCC
InChIInChI=1S/C15H27IO2/c1-4-6-7-11-14(16)12-9-8-10-13(3)15(17)18-5-2/h10,14H,4-9,11-12H2,1-3H3/b13-10+
InChIKeyOCXSADFKBFRBEV-JLHYYAGUSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.28
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
heptyl 2-methylundec-2-enoate
CID 174231744
dodecyl 2-methylhenicos-2-enoate
CID 57172953
propyl 2-methyltridec-2-enoate
CID 174821186
heptyl 2-methylhexadec-2-enoate
CID 174820936
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
propyl (E)-2-methylhept-2-enoate
CID 13122849
2-hydroxypropyl 2-methylpentadec-2-enoate
CID 57297679
(4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate
CID 174373150
methyl 2-methyloct-2-enoate
CID 71403822

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-iodo-2-methyldodec-2-enoate?
The IUPAC name of ethyl (E)-7-iodo-2-methyldodec-2-enoate (CID 10666559) is ethyl (E)-7-iodo-2-methyldodec-2-enoate.
What is the SMILES notation for ethyl (E)-7-iodo-2-methyldodec-2-enoate?
The canonical SMILES for ethyl (E)-7-iodo-2-methyldodec-2-enoate is CCCCCC(I)CCC/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-7-iodo-2-methyldodec-2-enoate?
The InChIKey is OCXSADFKBFRBEV-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H27IO2/c1-4-6-7-11-14(16)12-9-8-10-13(3)15(17)18-5-2/h10,14H,4-9,11-12H2,1-3H3/b13-10+.
What are the key properties of ethyl (E)-7-iodo-2-methyldodec-2-enoate?
ethyl (E)-7-iodo-2-methyldodec-2-enoate has a molecular weight of 366.28 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-iodo-2-methyldodec-2-enoate is sourced from PubChem (CID 10666559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).