dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate

C12H17IO4 — CID 10545919

IUPACdimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC1/C=C/CI
InChIInChI=1S/C12H17IO4/c1-16-10(14)12(11(15)17-2)7-3-5-9(12)6-4-8-13/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+
InChIKeyGQPCBVOSTPGFRE-GQCTYLIASA-N
MW352.17 g/mol
LogP2.11
Rot. Bonds4

About dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate

dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 10545919) has the molecular formula C12H17IO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate
PubChem CID10545919
Molecular FormulaC12H17IO4
Molecular Weight352.17 g/mol
Exact Mass352.02
IUPAC Namedimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC1/C=C/CI
InChIInChI=1S/C12H17IO4/c1-16-10(14)12(11(15)17-2)7-3-5-9(12)6-4-8-13/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+
InChIKeyGQPCBVOSTPGFRE-GQCTYLIASA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl 1-(iodomethyl)cyclohexane-1-carboxylate
CID 58947958
dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143483
methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate
CID 134894471
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate
CID 158701514
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl 1-(aminomethyl)cyclobutane-1-carboxylate;hydrochloride
CID 43811188
methyl 1-[[cyclopentyl(methyl)amino]methyl]cyclobutane-1-carboxylate
CID 115247275

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate (CID 10545919) is dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCCC1/C=C/CI.
What is the InChIKey of dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is GQPCBVOSTPGFRE-GQCTYLIASA-N. The full InChI is InChI=1S/C12H17IO4/c1-16-10(14)12(11(15)17-2)7-3-5-9(12)6-4-8-13/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+.
What are the key properties of dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate?
dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 352.17 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10545919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).