methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate

C13H17IO2 — CID 11099606

IUPACmethyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(C2CCCCC2)CC(I)=C1
InChIInChI=1S/C13H17IO2/c1-16-13(15)12-8-10(14)7-11(12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
InChIKeySDJRQDWVGKTVQX-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.76
Rot. Bonds2

About methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate

methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate (PubChem CID 11099606) has the molecular formula C13H17IO2 and a molecular weight of 332.18 g/mol. Its IUPAC name is methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate
PubChem CID11099606
Molecular FormulaC13H17IO2
Molecular Weight332.18 g/mol
Exact Mass332.03
IUPAC Namemethyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(C2CCCCC2)CC(I)=C1
InChIInChI=1S/C13H17IO2/c1-16-13(15)12-8-10(14)7-11(12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
InChIKeySDJRQDWVGKTVQX-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate (CID 11099606) is methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate is COC(=O)C1=C(C2CCCCC2)CC(I)=C1.
What is the InChIKey of methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate?
The InChIKey is SDJRQDWVGKTVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO2/c1-16-13(15)12-8-10(14)7-11(12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3.
What are the key properties of methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate?
methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate has a molecular weight of 332.18 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexyl-4-iodocyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 11099606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).