(2-propyl-2-adamantyl) 2-fluoroprop-2-enoate

C16H23FO2 — CID 58823616

IUPAC(2-propyl-2-adamantyl) 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1(CCC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23FO2/c1-3-4-16(19-15(18)10(2)17)13-6-11-5-12(8-13)9-14(16)7-11/h11-14H,2-9H2,1H3
InChIKeyXRBRSDHWSGEWJN-UHFFFAOYSA-N
MW266.36 g/mol
LogP4.01
Rot. Bonds4

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

(2-propyl-2-adamantyl) 2-fluoroprop-2-enoate (PubChem CID 58823616) has the molecular formula C16H23FO2 and a molecular weight of 266.36 g/mol. Its IUPAC name is (2-propyl-2-adamantyl) 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name(2-propyl-2-adamantyl) 2-fluoroprop-2-enoate
PubChem CID58823616
Molecular FormulaC16H23FO2
Molecular Weight266.36 g/mol
Exact Mass266.17
IUPAC Name(2-propyl-2-adamantyl) 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1(CCC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23FO2/c1-3-4-16(19-15(18)10(2)17)13-6-11-5-12(8-13)9-14(16)7-11/h11-14H,2-9H2,1H3
InChIKeyXRBRSDHWSGEWJN-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 54.01
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-propyl-2-adamantyl) 2-fluoroprop-2-enoate?
The IUPAC name of (2-propyl-2-adamantyl) 2-fluoroprop-2-enoate (CID 58823616) is (2-propyl-2-adamantyl) 2-fluoroprop-2-enoate.
What is the SMILES notation for (2-propyl-2-adamantyl) 2-fluoroprop-2-enoate?
The canonical SMILES for (2-propyl-2-adamantyl) 2-fluoroprop-2-enoate is C=C(F)C(=O)OC1(CCC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-propyl-2-adamantyl) 2-fluoroprop-2-enoate?
The InChIKey is XRBRSDHWSGEWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO2/c1-3-4-16(19-15(18)10(2)17)13-6-11-5-12(8-13)9-14(16)7-11/h11-14H,2-9H2,1H3.
What are the key properties of (2-propyl-2-adamantyl) 2-fluoroprop-2-enoate?
(2-propyl-2-adamantyl) 2-fluoroprop-2-enoate has a molecular weight of 266.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propyl-2-adamantyl) 2-fluoroprop-2-enoate is sourced from PubChem (CID 58823616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).