2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane

C12H17FO — CID 143985479

IUPAC2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane
SMILESC=C(F)/C=C\C(=C)C1(C)OC1CCC
InChIInChI=1S/C12H17FO/c1-5-6-11-12(4,14-11)9(2)7-8-10(3)13/h7-8,11H,2-3,5-6H2,1,4H3/b8-7-
InChIKeyKHQSSRJEOHWGMI-FPLPWBNLSA-N
MW196.26 g/mol
LogP3.54
Rot. Bonds5

About 2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane

2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane (PubChem CID 143985479) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is 2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane.

Molecular Properties

Compound Name2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane
PubChem CID143985479
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane
SMILESC=C(F)/C=C\C(=C)C1(C)OC1CCC
InChIInChI=1S/C12H17FO/c1-5-6-11-12(4,14-11)9(2)7-8-10(3)13/h7-8,11H,2-3,5-6H2,1,4H3/b8-7-
InChIKeyKHQSSRJEOHWGMI-FPLPWBNLSA-N
XLogP3.54
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane?
The IUPAC name of 2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane (CID 143985479) is 2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane.
What is the SMILES notation for 2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane?
The canonical SMILES for 2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane is C=C(F)/C=C\C(=C)C1(C)OC1CCC.
What is the InChIKey of 2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane?
The InChIKey is KHQSSRJEOHWGMI-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H17FO/c1-5-6-11-12(4,14-11)9(2)7-8-10(3)13/h7-8,11H,2-3,5-6H2,1,4H3/b8-7-.
What are the key properties of 2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane?
2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane has a molecular weight of 196.26 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methyl-3-propyloxirane is sourced from PubChem (CID 143985479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).