[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate

C16H27IO3 — CID 163432299

IUPAC[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC12CCCC(CC(C)(CO)C1)C2
InChIInChI=1S/C16H27IO3/c1-4-15(3,17)13(19)20-16-7-5-6-12(9-16)8-14(2,10-16)11-18/h12,18H,4-11H2,1-3H3
InChIKeyAROLBJZVLYEPPN-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.85
Rot. Bonds4

About [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate

[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate (PubChem CID 163432299) has the molecular formula C16H27IO3 and a molecular weight of 394.29 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate
PubChem CID163432299
Molecular FormulaC16H27IO3
Molecular Weight394.29 g/mol
Exact Mass394.10
IUPAC Name[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC12CCCC(CC(C)(CO)C1)C2
InChIInChI=1S/C16H27IO3/c1-4-15(3,17)13(19)20-16-7-5-6-12(9-16)8-14(2,10-16)11-18/h12,18H,4-11H2,1-3H3
InChIKeyAROLBJZVLYEPPN-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate 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

3-(hydroxymethyl)-3-methylbicyclo[3.3.1]nonan-1-ol
CID 148598782
1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid
CID 139393154
1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid
CID 134384353
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
2-[[1-(2-hydroxyethoxy)-3-methyl-3-bicyclo[3.3.1]nonanyl]oxy]ethanol
CID 138550493
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate
CID 163524833
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521
2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid
CID 172793348

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate?
The IUPAC name of [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate (CID 163432299) is [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate.
What is the SMILES notation for [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate?
The canonical SMILES for [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC12CCCC(CC(C)(CO)C1)C2.
What is the InChIKey of [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate?
The InChIKey is AROLBJZVLYEPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IO3/c1-4-15(3,17)13(19)20-16-7-5-6-12(9-16)8-14(2,10-16)11-18/h12,18H,4-11H2,1-3H3.
What are the key properties of [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate?
[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate has a molecular weight of 394.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate is sourced from PubChem (CID 163432299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).