4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene

C16H29F3 — CID 89484696

IUPAC4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene
SMILESC=CC(CC)C(CC(C)(C)C)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H29F3/c1-9-12(10-2)15(14(6,7)8,16(17,18)19)11-13(3,4)5/h9,12H,1,10-11H2,2-8H3
InChIKeyJPNZRQZWXHGEBU-UHFFFAOYSA-N
MW278.40 g/mol
LogP6.23
Rot. Bonds4

About 4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene

4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene (PubChem CID 89484696) has the molecular formula C16H29F3 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene.

Molecular Properties

Compound Name4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene
PubChem CID89484696
Molecular FormulaC16H29F3
Molecular Weight278.40 g/mol
Exact Mass278.22
IUPAC Name4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene
SMILESC=CC(CC)C(CC(C)(C)C)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H29F3/c1-9-12(10-2)15(14(6,7)8,16(17,18)19)11-13(3,4)5/h9,12H,1,10-11H2,2-8H3
InChIKeyJPNZRQZWXHGEBU-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene?
The IUPAC name of 4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene (CID 89484696) is 4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene.
What is the SMILES notation for 4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene?
The canonical SMILES for 4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene is C=CC(CC)C(CC(C)(C)C)(C(C)(C)C)C(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene?
The InChIKey is JPNZRQZWXHGEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3/c1-9-12(10-2)15(14(6,7)8,16(17,18)19)11-13(3,4)5/h9,12H,1,10-11H2,2-8H3.
What are the key properties of 4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene?
4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene has a molecular weight of 278.40 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-ethyl-6,6-dimethyl-4-(trifluoromethyl)hept-1-ene is sourced from PubChem (CID 89484696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).