2-adamantyl 2-(2-chloroacetyl)oxyacetate

C14H19ClO4 — CID 58105964

IUPAC2-adamantyl 2-(2-chloroacetyl)oxyacetate
SMILESO=C(CCl)OCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19ClO4/c15-6-12(16)18-7-13(17)19-14-10-2-8-1-9(4-10)5-11(14)3-8/h8-11,14H,1-7H2
InChIKeyZRJOTMSKWMGJSG-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.14
Rot. Bonds4

About 2-adamantyl 2-(2-chloroacetyl)oxyacetate

2-adamantyl 2-(2-chloroacetyl)oxyacetate (PubChem CID 58105964) has the molecular formula C14H19ClO4 and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-adamantyl 2-(2-chloroacetyl)oxyacetate.

Molecular Properties

Compound Name2-adamantyl 2-(2-chloroacetyl)oxyacetate
PubChem CID58105964
Molecular FormulaC14H19ClO4
Molecular Weight286.76 g/mol
Exact Mass286.10
IUPAC Name2-adamantyl 2-(2-chloroacetyl)oxyacetate
SMILESO=C(CCl)OCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19ClO4/c15-6-12(16)18-7-13(17)19-14-10-2-8-1-9(4-10)5-11(14)3-8/h8-11,14H,1-7H2
InChIKeyZRJOTMSKWMGJSG-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloroacetyl)oxyacetate?
The IUPAC name of 2-adamantyl 2-(2-chloroacetyl)oxyacetate (CID 58105964) is 2-adamantyl 2-(2-chloroacetyl)oxyacetate.
What is the SMILES notation for 2-adamantyl 2-(2-chloroacetyl)oxyacetate?
The canonical SMILES for 2-adamantyl 2-(2-chloroacetyl)oxyacetate is O=C(CCl)OCC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl 2-(2-chloroacetyl)oxyacetate?
The InChIKey is ZRJOTMSKWMGJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c15-6-12(16)18-7-13(17)19-14-10-2-8-1-9(4-10)5-11(14)3-8/h8-11,14H,1-7H2.
What are the key properties of 2-adamantyl 2-(2-chloroacetyl)oxyacetate?
2-adamantyl 2-(2-chloroacetyl)oxyacetate has a molecular weight of 286.76 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2-(2-chloroacetyl)oxyacetate is sourced from PubChem (CID 58105964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).