(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate

C16H23ClO4 — CID 58105934

IUPAC(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate
SMILESCCC1(OC(=O)COC(=O)CCl)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23ClO4/c1-2-16(21-15(19)9-20-14(18)8-17)12-4-10-3-11(6-12)7-13(16)5-10/h10-13H,2-9H2,1H3
InChIKeySUEXROAYBUDRQZ-UHFFFAOYSA-N
MW314.81 g/mol
LogP2.92
Rot. Bonds5

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

(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate (PubChem CID 58105934) has the molecular formula C16H23ClO4 and a molecular weight of 314.81 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate
PubChem CID58105934
Molecular FormulaC16H23ClO4
Molecular Weight314.81 g/mol
Exact Mass314.13
IUPAC Name(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate
SMILESCCC1(OC(=O)COC(=O)CCl)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23ClO4/c1-2-16(21-15(19)9-20-14(18)8-17)12-4-10-3-11(6-12)7-13(16)5-10/h10-13H,2-9H2,1H3
InChIKeySUEXROAYBUDRQZ-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.92
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-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate (CID 58105934) is (2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate is CCC1(OC(=O)COC(=O)CCl)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate?
The InChIKey is SUEXROAYBUDRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO4/c1-2-16(21-15(19)9-20-14(18)8-17)12-4-10-3-11(6-12)7-13(16)5-10/h10-13H,2-9H2,1H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate?
(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate has a molecular weight of 314.81 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate is sourced from PubChem (CID 58105934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).