methyl 2-(1-adamantyl)-2,2-dichloroacetate

C13H18Cl2O2 — CID 10401264

IUPACmethyl 2-(1-adamantyl)-2,2-dichloroacetate
SMILESCOC(=O)C(Cl)(Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18Cl2O2/c1-17-11(16)13(14,15)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKeyZEZXZGHHYYOONC-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.55
Rot. Bonds2

About methyl 2-(1-adamantyl)-2,2-dichloroacetate

methyl 2-(1-adamantyl)-2,2-dichloroacetate (PubChem CID 10401264) has the molecular formula C13H18Cl2O2 and a molecular weight of 277.19 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-2,2-dichloroacetate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-2,2-dichloroacetate
PubChem CID10401264
Molecular FormulaC13H18Cl2O2
Molecular Weight277.19 g/mol
Exact Mass276.07
IUPAC Namemethyl 2-(1-adamantyl)-2,2-dichloroacetate
SMILESCOC(=O)C(Cl)(Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18Cl2O2/c1-17-11(16)13(14,15)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKeyZEZXZGHHYYOONC-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.55
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 methyl 2-(1-adamantyl)-2,2-dichloroacetate?
The IUPAC name of methyl 2-(1-adamantyl)-2,2-dichloroacetate (CID 10401264) is methyl 2-(1-adamantyl)-2,2-dichloroacetate.
What is the SMILES notation for methyl 2-(1-adamantyl)-2,2-dichloroacetate?
The canonical SMILES for methyl 2-(1-adamantyl)-2,2-dichloroacetate is COC(=O)C(Cl)(Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-2,2-dichloroacetate?
The InChIKey is ZEZXZGHHYYOONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O2/c1-17-11(16)13(14,15)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3.
What are the key properties of methyl 2-(1-adamantyl)-2,2-dichloroacetate?
methyl 2-(1-adamantyl)-2,2-dichloroacetate has a molecular weight of 277.19 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-2,2-dichloroacetate is sourced from PubChem (CID 10401264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).