5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene

C12H19FO — CID 123770155

IUPAC5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene
SMILESC=C(C)C=CC(OC(C)(C)F)=C(C)C
InChIInChI=1S/C12H19FO/c1-9(2)7-8-11(10(3)4)14-12(5,6)13/h7-8H,1H2,2-6H3
InChIKeyNZEGZSQAOYHGQC-UHFFFAOYSA-N
MW198.28 g/mol
LogP4.13
Rot. Bonds4

About 5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene

5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene (PubChem CID 123770155) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Name5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene
PubChem CID123770155
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene
SMILESC=C(C)C=CC(OC(C)(C)F)=C(C)C
InChIInChI=1S/C12H19FO/c1-9(2)7-8-11(10(3)4)14-12(5,6)13/h7-8H,1H2,2-6H3
InChIKeyNZEGZSQAOYHGQC-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-6-isopropenyl-2H-pyran
CID 636526
2,2,4,6-Tetramethyl-2H-pyran
CID 12240309
2,4-Dimethyl-6-methylidenepyran
CID 20660053
Methoxydimethyloctadiene
CID 87220842
2-[Difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene
CID 71110246
(3E)-4-fluoro-2,6-dimethyl-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 88053607
(3Z)-3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene
CID 88565170
7-Fluoro-2-methoxycyclohepta-1,3,5-triene
CID 89116901
(2E,4E,6E,8Z,11E,13Z)-5-ethyl-11-fluoro-4-methoxy-8-prop-2-enylidene-13-propylhexadeca-2,4,6,11,13-pentaene
CID 89146626
(3Z,5Z)-5-methyl-2-(trifluoromethoxy)hepta-1,3,5-triene
CID 89220895
(2Z,4E,6E)-5-(1-fluoro-2-methylpropoxy)-9-methyldeca-2,4,6-triene
CID 89312914
(3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene
CID 89318766

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene?
The IUPAC name of 5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene (CID 123770155) is 5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene.
What is the SMILES notation for 5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene?
The canonical SMILES for 5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene is C=C(C)C=CC(OC(C)(C)F)=C(C)C.
What is the InChIKey of 5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene?
The InChIKey is NZEGZSQAOYHGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-9(2)7-8-11(10(3)4)14-12(5,6)13/h7-8H,1H2,2-6H3.
What are the key properties of 5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene?
5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene has a molecular weight of 198.28 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 123770155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).