2-(1-adamantyl)ethyl 2-chloroacetate

C14H21ClO2 — CID 585346

IUPAC2-(1-adamantyl)ethyl 2-chloroacetate
SMILESO=C(CCl)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21ClO2/c15-9-13(16)17-2-1-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1-9H2
InChIKeyFFLCLAGBCHCEFK-UHFFFAOYSA-N
MW256.77 g/mol
LogP3.37
Rot. Bonds4

About 2-(1-adamantyl)ethyl 2-chloroacetate

2-(1-adamantyl)ethyl 2-chloroacetate (PubChem CID 585346) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 2-chloroacetate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 2-chloroacetate
PubChem CID585346
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name2-(1-adamantyl)ethyl 2-chloroacetate
SMILESO=C(CCl)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21ClO2/c15-9-13(16)17-2-1-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1-9H2
InChIKeyFFLCLAGBCHCEFK-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 53.37
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-(1-adamantyl)ethyl 2-chloroacetate?
The IUPAC name of 2-(1-adamantyl)ethyl 2-chloroacetate (CID 585346) is 2-(1-adamantyl)ethyl 2-chloroacetate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 2-chloroacetate?
The canonical SMILES for 2-(1-adamantyl)ethyl 2-chloroacetate is O=C(CCl)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)ethyl 2-chloroacetate?
The InChIKey is FFLCLAGBCHCEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c15-9-13(16)17-2-1-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1-9H2.
What are the key properties of 2-(1-adamantyl)ethyl 2-chloroacetate?
2-(1-adamantyl)ethyl 2-chloroacetate has a molecular weight of 256.77 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 2-chloroacetate is sourced from PubChem (CID 585346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).