2-adamantyl 2,2-dichloroacetate

C12H16Cl2O2 — CID 584187

IUPAC2-adamantyl 2,2-dichloroacetate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)C(Cl)Cl
InChIInChI=1S/C12H16Cl2O2/c13-11(14)12(15)16-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11H,1-5H2
InChIKeyHRPDNAVAGQGPQS-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.16
Rot. Bonds2

About 2-adamantyl 2,2-dichloroacetate

2-adamantyl 2,2-dichloroacetate (PubChem CID 584187) has the molecular formula C12H16Cl2O2 and a molecular weight of 263.16 g/mol. Its IUPAC name is 2-adamantyl 2,2-dichloroacetate.

Molecular Properties

Compound Name2-adamantyl 2,2-dichloroacetate
PubChem CID584187
Molecular FormulaC12H16Cl2O2
Molecular Weight263.16 g/mol
Exact Mass262.05
IUPAC Name2-adamantyl 2,2-dichloroacetate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)C(Cl)Cl
InChIInChI=1S/C12H16Cl2O2/c13-11(14)12(15)16-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11H,1-5H2
InChIKeyHRPDNAVAGQGPQS-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2,2-dichloroacetate?
The IUPAC name of 2-adamantyl 2,2-dichloroacetate (CID 584187) is 2-adamantyl 2,2-dichloroacetate.
What is the SMILES notation for 2-adamantyl 2,2-dichloroacetate?
The canonical SMILES for 2-adamantyl 2,2-dichloroacetate is O=C(OC1C2CC3CC(C2)CC1C3)C(Cl)Cl.
What is the InChIKey of 2-adamantyl 2,2-dichloroacetate?
The InChIKey is HRPDNAVAGQGPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O2/c13-11(14)12(15)16-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11H,1-5H2.
What are the key properties of 2-adamantyl 2,2-dichloroacetate?
2-adamantyl 2,2-dichloroacetate has a molecular weight of 263.16 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2,2-dichloroacetate is sourced from PubChem (CID 584187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).