1-(1-adamantyl)-2-iodoethanol

C12H19IO — CID 4606483

IUPAC1-(1-adamantyl)-2-iodoethanol
SMILESOC(CI)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19IO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7H2
InChIKeyHMUJKIIGGWBFIF-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.00
Rot. Bonds2

About 1-(1-adamantyl)-2-iodoethanol

1-(1-adamantyl)-2-iodoethanol (PubChem CID 4606483) has the molecular formula C12H19IO and a molecular weight of 306.19 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-iodoethanol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-iodoethanol
PubChem CID4606483
Molecular FormulaC12H19IO
Molecular Weight306.19 g/mol
Exact Mass306.05
IUPAC Name1-(1-adamantyl)-2-iodoethanol
SMILESOC(CI)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19IO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7H2
InChIKeyHMUJKIIGGWBFIF-UHFFFAOYSA-N
XLogP3.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-iodoethanol?
The IUPAC name of 1-(1-adamantyl)-2-iodoethanol (CID 4606483) is 1-(1-adamantyl)-2-iodoethanol.
What is the SMILES notation for 1-(1-adamantyl)-2-iodoethanol?
The canonical SMILES for 1-(1-adamantyl)-2-iodoethanol is OC(CI)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-iodoethanol?
The InChIKey is HMUJKIIGGWBFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7H2.
What are the key properties of 1-(1-adamantyl)-2-iodoethanol?
1-(1-adamantyl)-2-iodoethanol has a molecular weight of 306.19 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-iodoethanol is sourced from PubChem (CID 4606483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).