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

C12H19F — CID 143048353

IUPAC(3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene
SMILESC=C/C(=C\C(C)=C(C)C)C(C)(C)F
InChIInChI=1S/C12H19F/c1-7-11(12(5,6)13)8-10(4)9(2)3/h7-8H,1H2,2-6H3/b11-8+
InChIKeyONVTUVQSIWESNO-DHZHZOJOSA-N
MW182.28 g/mol
LogP4.20
Rot. Bonds3

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

(3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene (PubChem CID 143048353) has the molecular formula C12H19F and a molecular weight of 182.28 g/mol. Its IUPAC name is (3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene
PubChem CID143048353
Molecular FormulaC12H19F
Molecular Weight182.28 g/mol
Exact Mass182.15
IUPAC Name(3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene
SMILESC=C/C(=C\C(C)=C(C)C)C(C)(C)F
InChIInChI=1S/C12H19F/c1-7-11(12(5,6)13)8-10(4)9(2)3/h7-8H,1H2,2-6H3/b11-8+
InChIKeyONVTUVQSIWESNO-DHZHZOJOSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.28
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene?
The IUPAC name of (3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene (CID 143048353) is (3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene.
What is the SMILES notation for (3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene?
The canonical SMILES for (3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene is C=C/C(=C\C(C)=C(C)C)C(C)(C)F.
What is the InChIKey of (3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene?
The InChIKey is ONVTUVQSIWESNO-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H19F/c1-7-11(12(5,6)13)8-10(4)9(2)3/h7-8H,1H2,2-6H3/b11-8+.
What are the key properties of (3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene?
(3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene has a molecular weight of 182.28 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 143048353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).