2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate

C16H23FO2 — CID 58662876

IUPAC2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(C)(C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23FO2/c1-9(17)15(18)19-16(2,3)14-12-5-10-4-11(7-12)8-13(14)6-10/h10-14H,1,4-8H2,2-3H3
InChIKeyYEFJXBMUQJPQOF-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.86
Rot. Bonds3

About 2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate

2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate (PubChem CID 58662876) has the molecular formula C16H23FO2 and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate
PubChem CID58662876
Molecular FormulaC16H23FO2
Molecular Weight266.36 g/mol
Exact Mass266.17
IUPAC Name2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(C)(C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23FO2/c1-9(17)15(18)19-16(2,3)14-12-5-10-4-11(7-12)8-13(14)6-10/h10-14H,1,4-8H2,2-3H3
InChIKeyYEFJXBMUQJPQOF-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.86
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-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate?
The IUPAC name of 2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate (CID 58662876) is 2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate.
What is the SMILES notation for 2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate?
The canonical SMILES for 2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate is C=C(F)C(=O)OC(C)(C)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate?
The InChIKey is YEFJXBMUQJPQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO2/c1-9(17)15(18)19-16(2,3)14-12-5-10-4-11(7-12)8-13(14)6-10/h10-14H,1,4-8H2,2-3H3.
What are the key properties of 2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate?
2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate has a molecular weight of 266.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)propan-2-yl 2-fluoroprop-2-enoate is sourced from PubChem (CID 58662876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).