dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate

C24H22I2O4 — CID 14869188

IUPACdimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate
SMILESCOC(=O)C1C2C3C4C1C15C6C(I)C7C8C6C6C(I)C8C8(C3C(C(=O)OC)C4C618)C725
InChIInChI=1S/C24H22I2O4/c1-29-19(27)7-9-3-4-10(7)22-14-6-5-13(17(14)25)21(9,22)23-11(3)8(20(28)30-2)12(4)24(22,23)16(6)18(26)15(5)23/h3-18H,1-2H3
InChIKeyIBHFZPHFOZWOLV-UHFFFAOYSA-N
MW628.24 g/mol
LogP2.66
Rot. Bonds2

About dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate

dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate (PubChem CID 14869188) has the molecular formula C24H22I2O4 and a molecular weight of 628.24 g/mol. Its IUPAC name is dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate
PubChem CID14869188
Molecular FormulaC24H22I2O4
Molecular Weight628.24 g/mol
Exact Mass627.96
IUPAC Namedimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate
SMILESCOC(=O)C1C2C3C4C1C15C6C(I)C7C8C6C6C(I)C8C8(C3C(C(=O)OC)C4C618)C725
InChIInChI=1S/C24H22I2O4/c1-29-19(27)7-9-3-4-10(7)22-14-6-5-13(17(14)25)21(9,22)23-11(3)8(20(28)30-2)12(4)24(22,23)16(6)18(26)15(5)23/h3-18H,1-2H3
InChIKeyIBHFZPHFOZWOLV-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate with MolForge

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Related Compounds

dimethyl 14-methoxy-19-oxoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate
CID 15046008
dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
CID 124911141
dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate
CID 124788715
dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate
CID 135041164
methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 134934568
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124922552
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772

Frequently Asked Questions

What is the IUPAC name of dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate?
The IUPAC name of dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate (CID 14869188) is dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate.
What is the SMILES notation for dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate?
The canonical SMILES for dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate is COC(=O)C1C2C3C4C1C15C6C(I)C7C8C6C6C(I)C8C8(C3C(C(=O)OC)C4C618)C725.
What is the InChIKey of dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate?
The InChIKey is IBHFZPHFOZWOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22I2O4/c1-29-19(27)7-9-3-4-10(7)22-14-6-5-13(17(14)25)21(9,22)23-11(3)8(20(28)30-2)12(4)24(22,23)16(6)18(26)15(5)23/h3-18H,1-2H3.
What are the key properties of dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate?
dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate has a molecular weight of 628.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate is sourced from PubChem (CID 14869188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).