4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane

C16H29F3 — CID 71419704

IUPAC4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane
SMILESC=CC(CCCCCCCC)(CC(C)C)C(F)(F)F
InChIInChI=1S/C16H29F3/c1-5-7-8-9-10-11-12-15(6-2,13-14(3)4)16(17,18)19/h6,14H,2,5,7-13H2,1,3-4H3
InChIKeyROTIAFVLOGNBMG-UHFFFAOYSA-N
MW278.40 g/mol
LogP6.52
Rot. Bonds10

About 4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane

4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane (PubChem CID 71419704) has the molecular formula C16H29F3 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane.

Molecular Properties

Compound Name4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane
PubChem CID71419704
Molecular FormulaC16H29F3
Molecular Weight278.40 g/mol
Exact Mass278.22
IUPAC Name4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane
SMILESC=CC(CCCCCCCC)(CC(C)C)C(F)(F)F
InChIInChI=1S/C16H29F3/c1-5-7-8-9-10-11-12-15(6-2,13-14(3)4)16(17,18)19/h6,14H,2,5,7-13H2,1,3-4H3
InChIKeyROTIAFVLOGNBMG-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane?
The IUPAC name of 4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane (CID 71419704) is 4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane.
What is the SMILES notation for 4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane?
The canonical SMILES for 4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane is C=CC(CCCCCCCC)(CC(C)C)C(F)(F)F.
What is the InChIKey of 4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane?
The InChIKey is ROTIAFVLOGNBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3/c1-5-7-8-9-10-11-12-15(6-2,13-14(3)4)16(17,18)19/h6,14H,2,5,7-13H2,1,3-4H3.
What are the key properties of 4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane?
4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane has a molecular weight of 278.40 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-methyl-4-(trifluoromethyl)dodecane is sourced from PubChem (CID 71419704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).