4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate

C17H25FO2 — CID 91516978

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C17H25FO2/c1-3-17(2,18)16(19)20-13-8-11-7-12(13)15-10-5-4-9(6-10)14(11)15/h9-15H,3-8H2,1-2H3
InChIKeyWIZKQSCUQXVAGZ-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.74
Rot. Bonds3

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate (PubChem CID 91516978) has the molecular formula C17H25FO2 and a molecular weight of 280.38 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate
PubChem CID91516978
Molecular FormulaC17H25FO2
Molecular Weight280.38 g/mol
Exact Mass280.18
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C17H25FO2/c1-3-17(2,18)16(19)20-13-8-11-7-12(13)15-10-5-4-9(6-10)14(11)15/h9-15H,3-8H2,1-2H3
InChIKeyWIZKQSCUQXVAGZ-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate (CID 91516978) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate?
The InChIKey is WIZKQSCUQXVAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO2/c1-3-17(2,18)16(19)20-13-8-11-7-12(13)15-10-5-4-9(6-10)14(11)15/h9-15H,3-8H2,1-2H3.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate has a molecular weight of 280.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 91516978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).