methyl (E)-3-cyclohexyl-2-iodopent-2-enoate

C12H19IO2 — CID 142655867

IUPACmethyl (E)-3-cyclohexyl-2-iodopent-2-enoate
SMILESCC/C(=C(\I)C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H19IO2/c1-3-10(11(13)12(14)15-2)9-7-5-4-6-8-9/h9H,3-8H2,1-2H3/b11-10+
InChIKeyAVMJJZRVJVBNMA-ZHACJKMWSA-N
MW322.19 g/mol
LogP3.84
Rot. Bonds3

About methyl (E)-3-cyclohexyl-2-iodopent-2-enoate

methyl (E)-3-cyclohexyl-2-iodopent-2-enoate (PubChem CID 142655867) has the molecular formula C12H19IO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is methyl (E)-3-cyclohexyl-2-iodopent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-cyclohexyl-2-iodopent-2-enoate
PubChem CID142655867
Molecular FormulaC12H19IO2
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Namemethyl (E)-3-cyclohexyl-2-iodopent-2-enoate
SMILESCC/C(=C(\I)C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H19IO2/c1-3-10(11(13)12(14)15-2)9-7-5-4-6-8-9/h9H,3-8H2,1-2H3/b11-10+
InChIKeyAVMJJZRVJVBNMA-ZHACJKMWSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.84
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'}

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Related Compounds

Acetic acid, (2-methylcyclohexylidene)-, methyl ester, (Z)-
CID 10241197
Methyl 2-(2-methylcyclohexylidene)acetate
CID 10329709
Methyl (2-methylcyclohexylidene)acetate
CID 71356979
(E)-ethyl 3-cyclohexylpent-2-enoate
CID 11106639
(E)-ethyl 3-cyclohexylbut-2-enoate
CID 12550542
ethyl (Z)-3-cyclohexyl-2-iodoprop-2-enoate
CID 14383636
Ethyl 2-(4-ethylcyclohexylidene)acetate
CID 14616824
ethyl (2Z)-3-cyclohexylbut-2-enoate
CID 69812685
methyl (E)-3-cyclohexylbut-2-enoate
CID 89095870
ethyl (2Z)-2-fluoro-2-(3-methylcyclohexylidene)acetate
CID 101463864
Ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate
CID 175091015
ethyl (2Z)-2-(3-prop-1-en-2-ylcyclohexylidene)acetate
CID 12080692

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-cyclohexyl-2-iodopent-2-enoate?
The IUPAC name of methyl (E)-3-cyclohexyl-2-iodopent-2-enoate (CID 142655867) is methyl (E)-3-cyclohexyl-2-iodopent-2-enoate.
What is the SMILES notation for methyl (E)-3-cyclohexyl-2-iodopent-2-enoate?
The canonical SMILES for methyl (E)-3-cyclohexyl-2-iodopent-2-enoate is CC/C(=C(\I)C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl (E)-3-cyclohexyl-2-iodopent-2-enoate?
The InChIKey is AVMJJZRVJVBNMA-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H19IO2/c1-3-10(11(13)12(14)15-2)9-7-5-4-6-8-9/h9H,3-8H2,1-2H3/b11-10+.
What are the key properties of methyl (E)-3-cyclohexyl-2-iodopent-2-enoate?
methyl (E)-3-cyclohexyl-2-iodopent-2-enoate has a molecular weight of 322.19 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-cyclohexyl-2-iodopent-2-enoate is sourced from PubChem (CID 142655867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).