(2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate

C18H25F3O2 — CID 10359280

IUPAC(2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CCCC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C18H25F3O2/c1-3-4-5-17(23-16(22)11(2)18(19,20)21)14-7-12-6-13(9-14)10-15(17)8-12/h12-15H,2-10H2,1H3
InChIKeyZUUWWXKZWHASNN-UHFFFAOYSA-N
MW330.39 g/mol
LogP5.03
Rot. Bonds5

About (2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate

(2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 10359280) has the molecular formula C18H25F3O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID10359280
Molecular FormulaC18H25F3O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name(2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CCCC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C18H25F3O2/c1-3-4-5-17(23-16(22)11(2)18(19,20)21)14-7-12-6-13(9-14)10-15(17)8-12/h12-15H,2-10H2,1H3
InChIKeyZUUWWXKZWHASNN-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.03
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-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate (CID 10359280) is (2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(CCCC)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of (2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is ZUUWWXKZWHASNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2/c1-3-4-5-17(23-16(22)11(2)18(19,20)21)14-7-12-6-13(9-14)10-15(17)8-12/h12-15H,2-10H2,1H3.
What are the key properties of (2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
(2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 330.39 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 10359280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).