ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate

C17H25F3O2 — CID 143714438

IUPACethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.CC
InChIInChI=1S/C15H19F3O2.C2H6/c1-8(15(16,17)18)13(19)20-14(2)11-4-9-3-10(6-11)7-12(14)5-9;1-2/h9-12H,1,3-7H2,2H3;1-2H3
InChIKeyUKGIGHLBGNTDAD-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.89
Rot. Bonds2

About ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate

ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 143714438) has the molecular formula C17H25F3O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID143714438
Molecular FormulaC17H25F3O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Nameethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.CC
InChIInChI=1S/C15H19F3O2.C2H6/c1-8(15(16,17)18)13(19)20-14(2)11-4-9-3-10(6-11)7-12(14)5-9;1-2/h9-12H,1,3-7H2,2H3;1-2H3
InChIKeyUKGIGHLBGNTDAD-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.89
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 ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate (CID 143714438) is ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.CC.
What is the InChIKey of ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is UKGIGHLBGNTDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2.C2H6/c1-8(15(16,17)18)13(19)20-14(2)11-4-9-3-10(6-11)7-12(14)5-9;1-2/h9-12H,1,3-7H2,2H3;1-2H3.
What are the key properties of ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 318.38 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 143714438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).