1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene

C10H17F3O — CID 138655078

IUPAC1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene
SMILESCOC(C)(C)CC=CC(C)C(F)(F)F
InChIInChI=1S/C10H17F3O/c1-8(10(11,12)13)6-5-7-9(2,3)14-4/h5-6,8H,7H2,1-4H3
InChIKeyCTIHRVXIQICHQK-UHFFFAOYSA-N
MW210.24 g/mol
LogP3.56
Rot. Bonds4

About 1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene

1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene (PubChem CID 138655078) has the molecular formula C10H17F3O and a molecular weight of 210.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene.

Molecular Properties

Compound Name1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene
PubChem CID138655078
Molecular FormulaC10H17F3O
Molecular Weight210.24 g/mol
Exact Mass210.12
IUPAC Name1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene
SMILESCOC(C)(C)CC=CC(C)C(F)(F)F
InChIInChI=1S/C10H17F3O/c1-8(10(11,12)13)6-5-7-9(2,3)14-4/h5-6,8H,7H2,1-4H3
InChIKeyCTIHRVXIQICHQK-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene?
The IUPAC name of 1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene (CID 138655078) is 1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene.
What is the SMILES notation for 1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene?
The canonical SMILES for 1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene is COC(C)(C)CC=CC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene?
The InChIKey is CTIHRVXIQICHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O/c1-8(10(11,12)13)6-5-7-9(2,3)14-4/h5-6,8H,7H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene?
1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene has a molecular weight of 210.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-methoxy-2,6-dimethylhept-3-ene is sourced from PubChem (CID 138655078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).