(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate

C18H29FO2 — CID 71196222

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
SMILESCC(C)=CC(F)(C(=O)OC1(C)CC2CCC1C2)C(C)(C)C
InChIInChI=1S/C18H29FO2/c1-12(2)10-18(19,16(3,4)5)15(20)21-17(6)11-13-7-8-14(17)9-13/h10,13-14H,7-9,11H2,1-6H3
InChIKeyNDMSOKNWHGLKBT-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.83
Rot. Bonds3

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate (PubChem CID 71196222) has the molecular formula C18H29FO2 and a molecular weight of 296.43 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
PubChem CID71196222
Molecular FormulaC18H29FO2
Molecular Weight296.43 g/mol
Exact Mass296.22
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
SMILESCC(C)=CC(F)(C(=O)OC1(C)CC2CCC1C2)C(C)(C)C
InChIInChI=1S/C18H29FO2/c1-12(2)10-18(19,16(3,4)5)15(20)21-17(6)11-13-7-8-14(17)9-13/h10,13-14H,7-9,11H2,1-6H3
InChIKeyNDMSOKNWHGLKBT-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate (CID 71196222) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate is CC(C)=CC(F)(C(=O)OC1(C)CC2CCC1C2)C(C)(C)C.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
The InChIKey is NDMSOKNWHGLKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FO2/c1-12(2)10-18(19,16(3,4)5)15(20)21-17(6)11-13-7-8-14(17)9-13/h10,13-14H,7-9,11H2,1-6H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate has a molecular weight of 296.43 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate is sourced from PubChem (CID 71196222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).