4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate

C17H21F3O3 — CID 59068934

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCOC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C17H21F3O3/c1-8(17(18,19)20)16(21)23-7-22-13-6-11-5-12(13)15-10-3-2-9(4-10)14(11)15/h9-15H,1-7H2
InChIKeyOGQQSTKDLWEHAI-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.69
Rot. Bonds4

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 59068934) has the molecular formula C17H21F3O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID59068934
Molecular FormulaC17H21F3O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCOC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C17H21F3O3/c1-8(17(18,19)20)16(21)23-7-22-13-6-11-5-12(13)15-10-3-2-9(4-10)14(11)15/h9-15H,1-7H2
InChIKeyOGQQSTKDLWEHAI-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate (CID 59068934) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCOC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is OGQQSTKDLWEHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3/c1-8(17(18,19)20)16(21)23-7-22-13-6-11-5-12(13)15-10-3-2-9(4-10)14(11)15/h9-15H,1-7H2.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 330.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxymethyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 59068934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).