3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene

C13H21F3O — CID 139572162

IUPAC3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene
SMILESC=C(C)OC(=C)C(CC)CCC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O/c1-6-12(11(5)17-9(2)3)8-7-10(4)13(14,15)16/h10,12H,2,5-8H2,1,3-4H3
InChIKeyVNIHRWCIVKASHM-UHFFFAOYSA-N
MW250.30 g/mol
LogP5.06
Rot. Bonds7

About 3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene

3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene (PubChem CID 139572162) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene.

Molecular Properties

Compound Name3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene
PubChem CID139572162
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Name3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene
SMILESC=C(C)OC(=C)C(CC)CCC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O/c1-6-12(11(5)17-9(2)3)8-7-10(4)13(14,15)16/h10,12H,2,5-8H2,1,3-4H3
InChIKeyVNIHRWCIVKASHM-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene?
The IUPAC name of 3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene (CID 139572162) is 3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene.
What is the SMILES notation for 3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene?
The canonical SMILES for 3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene is C=C(C)OC(=C)C(CC)CCC(C)C(F)(F)F.
What is the InChIKey of 3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene?
The InChIKey is VNIHRWCIVKASHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O/c1-6-12(11(5)17-9(2)3)8-7-10(4)13(14,15)16/h10,12H,2,5-8H2,1,3-4H3.
What are the key properties of 3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene?
3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene has a molecular weight of 250.30 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7,7,7-trifluoro-6-methyl-2-prop-1-en-2-yloxyhept-1-ene is sourced from PubChem (CID 139572162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).