(Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene

C13H17F9O — CID 129014659

IUPAC(Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene
SMILESCC(C)/C=C(\COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C13H17F9O/c1-7(2)5-9(8(3)4)6-23-10(11(14,15)16,12(17,18)19)13(20,21)22/h5,7-8H,6H2,1-4H3/b9-5+
InChIKeySEHVVCMVEGVSLV-WEVVVXLNSA-N
MW360.26 g/mol
LogP5.67
Rot. Bonds5

About (Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene

(Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene (PubChem CID 129014659) has the molecular formula C13H17F9O and a molecular weight of 360.26 g/mol. Its IUPAC name is (Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene.

Molecular Properties

Compound Name(Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene
PubChem CID129014659
Molecular FormulaC13H17F9O
Molecular Weight360.26 g/mol
Exact Mass360.11
IUPAC Name(Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene
SMILESCC(C)/C=C(\COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C13H17F9O/c1-7(2)5-9(8(3)4)6-23-10(11(14,15)16,12(17,18)19)13(20,21)22/h5,7-8H,6H2,1-4H3/b9-5+
InChIKeySEHVVCMVEGVSLV-WEVVVXLNSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.26
LogP ≤ 55.67
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 (Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene?
The IUPAC name of (Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene (CID 129014659) is (Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene.
What is the SMILES notation for (Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene?
The canonical SMILES for (Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene is CC(C)/C=C(\COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C)C.
What is the InChIKey of (Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene?
The InChIKey is SEHVVCMVEGVSLV-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H17F9O/c1-7(2)5-9(8(3)4)6-23-10(11(14,15)16,12(17,18)19)13(20,21)22/h5,7-8H,6H2,1-4H3/b9-5+.
What are the key properties of (Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene?
(Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene has a molecular weight of 360.26 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-2,5-dimethylhex-3-ene is sourced from PubChem (CID 129014659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).