(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate

C16H25IO2 — CID 148630811

IUPAC(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
SMILESCC(C)(CI)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H25IO2/c1-15(2,9-17)14(18)19-16(3)12-5-10-4-11(7-12)8-13(16)6-10/h10-13H,4-9H2,1-3H3
InChIKeyNICKDZZOWWGDED-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.21
Rot. Bonds3

About (2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate

(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate (PubChem CID 148630811) has the molecular formula C16H25IO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
PubChem CID148630811
Molecular FormulaC16H25IO2
Molecular Weight376.28 g/mol
Exact Mass376.09
IUPAC Name(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
SMILESCC(C)(CI)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H25IO2/c1-15(2,9-17)14(18)19-16(3)12-5-10-4-11(7-12)8-13(16)6-10/h10-13H,4-9H2,1-3H3
InChIKeyNICKDZZOWWGDED-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.21
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

(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate
CID 126663985
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 161002860
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374
bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58520271
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
CID 157132443
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 160716119
1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372446
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate (CID 148630811) is (2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate is CC(C)(CI)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate?
The InChIKey is NICKDZZOWWGDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IO2/c1-15(2,9-17)14(18)19-16(3)12-5-10-4-11(7-12)8-13(16)6-10/h10-13H,4-9H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate?
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate has a molecular weight of 376.28 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate is sourced from PubChem (CID 148630811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).