[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate

C16H25IO3 — CID 129121870

IUPAC[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate
SMILESCCC(I)C(=O)OCC1(CO)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H25IO3/c1-2-14(17)15(19)20-9-16(8-18)12-4-10-3-11(6-12)7-13(16)5-10/h10-14,18H,2-9H2,1H3
InChIKeyWOOLPMBUZRAOLP-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.18
Rot. Bonds5

About [2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate

[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate (PubChem CID 129121870) has the molecular formula C16H25IO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate
PubChem CID129121870
Molecular FormulaC16H25IO3
Molecular Weight392.28 g/mol
Exact Mass392.08
IUPAC Name[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate
SMILESCCC(I)C(=O)OCC1(CO)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H25IO3/c1-2-14(17)15(19)20-9-16(8-18)12-4-10-3-11(6-12)7-13(16)5-10/h10-14,18H,2-9H2,1H3
InChIKeyWOOLPMBUZRAOLP-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.18
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'}

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Related Compounds

(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate
CID 129168313
[2-(ethenoxymethyl)-2-adamantyl]methanol
CID 71815626
(2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate
CID 20756315
2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
cyclohexylmethyl 2-iodobutanoate
CID 137452878
(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate
CID 129121576
[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate
CID 155096358
2-ethyladamantane-2-carboxylic acid
CID 18547676
(5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate
CID 129121739
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
[1-(hydroxymethyl)cyclohexyl]methyl 2-ethylbutanoate
CID 151792785
2-[2-(aminomethyl)-2-adamantyl]-N-hydroxyacetamide
CID 10444229

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate?
The IUPAC name of [2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate (CID 129121870) is [2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate?
The canonical SMILES for [2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate is CCC(I)C(=O)OCC1(CO)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate?
The InChIKey is WOOLPMBUZRAOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IO3/c1-2-14(17)15(19)20-9-16(8-18)12-4-10-3-11(6-12)7-13(16)5-10/h10-14,18H,2-9H2,1H3.
What are the key properties of [2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate?
[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate has a molecular weight of 392.28 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate is sourced from PubChem (CID 129121870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).