3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate

C17H29IO2 — CID 134565456

IUPAC3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC(CC)(CC)C1CC2CCC1C2
InChIInChI=1S/C17H29IO2/c1-5-16(4,18)15(19)20-17(6-2,7-3)14-11-12-8-9-13(14)10-12/h12-14H,5-11H2,1-4H3
InChIKeyFSSMAQRWJDWUHT-UHFFFAOYSA-N
MW392.32 g/mol
LogP5.13
Rot. Bonds6

About 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate

3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate (PubChem CID 134565456) has the molecular formula C17H29IO2 and a molecular weight of 392.32 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate
PubChem CID134565456
Molecular FormulaC17H29IO2
Molecular Weight392.32 g/mol
Exact Mass392.12
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC(CC)(CC)C1CC2CCC1C2
InChIInChI=1S/C17H29IO2/c1-5-16(4,18)15(19)20-17(6-2,7-3)14-11-12-8-9-13(14)10-12/h12-14H,5-11H2,1-4H3
InChIKeyFSSMAQRWJDWUHT-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate
CID 89484464
3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123544412
2-(2-bicyclo[2.2.1]heptanyl)butan-2-yl 2-methylpropanoate
CID 59491988
3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 138474628
3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate
CID 145222908
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane
CID 91283405
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2-methylpropanoate;ethane
CID 123922780
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21063667
[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate
CID 118503786
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl piperidine-1-carboxylate
CID 170530193
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate (CID 134565456) is 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC(CC)(CC)C1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate?
The InChIKey is FSSMAQRWJDWUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29IO2/c1-5-16(4,18)15(19)20-17(6-2,7-3)14-11-12-8-9-13(14)10-12/h12-14H,5-11H2,1-4H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate?
3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate has a molecular weight of 392.32 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate is sourced from PubChem (CID 134565456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).