3-(1-adamantyl)pentan-3-yl carboniodidate

C16H25IO2 — CID 89484047

IUPAC3-(1-adamantyl)pentan-3-yl carboniodidate
SMILESCCC(CC)(OC(=O)I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25IO2/c1-3-16(4-2,19-14(17)18)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,3-10H2,1-2H3
InChIKeyPLVURVYKLLRDRC-UHFFFAOYSA-N
MW376.28 g/mol
LogP5.33
Rot. Bonds4

About 3-(1-adamantyl)pentan-3-yl carboniodidate

3-(1-adamantyl)pentan-3-yl carboniodidate (PubChem CID 89484047) has the molecular formula C16H25IO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is 3-(1-adamantyl)pentan-3-yl carboniodidate.

Molecular Properties

Compound Name3-(1-adamantyl)pentan-3-yl carboniodidate
PubChem CID89484047
Molecular FormulaC16H25IO2
Molecular Weight376.28 g/mol
Exact Mass376.09
IUPAC Name3-(1-adamantyl)pentan-3-yl carboniodidate
SMILESCCC(CC)(OC(=O)I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25IO2/c1-3-16(4-2,19-14(17)18)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,3-10H2,1-2H3
InChIKeyPLVURVYKLLRDRC-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.28
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
3-(1-adamantyl)pentan-3-ol
CID 3916017
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
methyl 2-(1-adamantyl)-2,2-dichloroacetate
CID 10401264
[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
CID 130411405
2-methylbutan-2-yl N-(1-adamantyl)-N-(2-methylbutan-2-yloxycarbonyl)carbamate
CID 67186562
acetic acid;1-tert-butyladamantane
CID 66772325
2-(1-adamantyl)butan-2-ylphosphane
CID 166806637
[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940504

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)pentan-3-yl carboniodidate?
The IUPAC name of 3-(1-adamantyl)pentan-3-yl carboniodidate (CID 89484047) is 3-(1-adamantyl)pentan-3-yl carboniodidate.
What is the SMILES notation for 3-(1-adamantyl)pentan-3-yl carboniodidate?
The canonical SMILES for 3-(1-adamantyl)pentan-3-yl carboniodidate is CCC(CC)(OC(=O)I)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)pentan-3-yl carboniodidate?
The InChIKey is PLVURVYKLLRDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IO2/c1-3-16(4-2,19-14(17)18)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-(1-adamantyl)pentan-3-yl carboniodidate?
3-(1-adamantyl)pentan-3-yl carboniodidate has a molecular weight of 376.28 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)pentan-3-yl carboniodidate is sourced from PubChem (CID 89484047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).