2-(1-adamantyl)butan-2-yl 2-iodobutanoate

C18H29IO2 — CID 134565470

IUPAC2-(1-adamantyl)butan-2-yl 2-iodobutanoate
SMILESCCC(I)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29IO2/c1-4-15(19)16(20)21-17(3,5-2)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-15H,4-11H2,1-3H3
InChIKeyGFNDRSQYWXZPIB-UHFFFAOYSA-N
MW404.33 g/mol
LogP5.13
Rot. Bonds5

About 2-(1-adamantyl)butan-2-yl 2-iodobutanoate

2-(1-adamantyl)butan-2-yl 2-iodobutanoate (PubChem CID 134565470) has the molecular formula C18H29IO2 and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-(1-adamantyl)butan-2-yl 2-iodobutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)butan-2-yl 2-iodobutanoate
PubChem CID134565470
Molecular FormulaC18H29IO2
Molecular Weight404.33 g/mol
Exact Mass404.12
IUPAC Name2-(1-adamantyl)butan-2-yl 2-iodobutanoate
SMILESCCC(I)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29IO2/c1-4-15(19)16(20)21-17(3,5-2)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-15H,4-11H2,1-3H3
InChIKeyGFNDRSQYWXZPIB-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.33
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

2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
CID 58927090
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
3-(1-adamantyl)pentan-3-yl carboniodidate
CID 89484047
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
2-cyclohexylbutan-2-yl 2-iodobutanoate
CID 134565455
2-(1-adamantyl)-3-ethylpentan-2-ol
CID 18323328
[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172740892
[3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate
CID 130411685
2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate
CID 151906669
[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate
CID 129121870
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)butan-2-yl 2-iodobutanoate?
The IUPAC name of 2-(1-adamantyl)butan-2-yl 2-iodobutanoate (CID 134565470) is 2-(1-adamantyl)butan-2-yl 2-iodobutanoate.
What is the SMILES notation for 2-(1-adamantyl)butan-2-yl 2-iodobutanoate?
The canonical SMILES for 2-(1-adamantyl)butan-2-yl 2-iodobutanoate is CCC(I)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)butan-2-yl 2-iodobutanoate?
The InChIKey is GFNDRSQYWXZPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29IO2/c1-4-15(19)16(20)21-17(3,5-2)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-15H,4-11H2,1-3H3.
What are the key properties of 2-(1-adamantyl)butan-2-yl 2-iodobutanoate?
2-(1-adamantyl)butan-2-yl 2-iodobutanoate has a molecular weight of 404.33 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)butan-2-yl 2-iodobutanoate is sourced from PubChem (CID 134565470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).