(2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate

C15H21FO2 — CID 58662875

IUPAC(2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H21FO2/c1-3-15(18-14(17)9(2)16)12-5-10-4-11(7-12)8-13(15)6-10/h10-13H,2-8H2,1H3
InChIKeyGREZBERJVMVOTQ-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.62
Rot. Bonds3

About (2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate

(2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate (PubChem CID 58662875) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate
PubChem CID58662875
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Name(2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H21FO2/c1-3-15(18-14(17)9(2)16)12-5-10-4-11(7-12)8-13(15)6-10/h10-13H,2-8H2,1H3
InChIKeyGREZBERJVMVOTQ-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate (CID 58662875) is (2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate is C=C(F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate?
The InChIKey is GREZBERJVMVOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2/c1-3-15(18-14(17)9(2)16)12-5-10-4-11(7-12)8-13(15)6-10/h10-13H,2-8H2,1H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate?
(2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate has a molecular weight of 252.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-fluoroprop-2-enoate is sourced from PubChem (CID 58662875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).