3-(difluoromethoxy)-4-methylhexa-1,3-diene

C8H12F2O — CID 123343799

IUPAC3-(difluoromethoxy)-4-methylhexa-1,3-diene
SMILESC=CC(OC(F)F)=C(C)CC
InChIInChI=1S/C8H12F2O/c1-4-6(3)7(5-2)11-8(9)10/h5,8H,2,4H2,1,3H3
InChIKeyAYNRNKCGGSIJSN-UHFFFAOYSA-N
MW162.18 g/mol
LogP3.10
Rot. Bonds4

About 3-(difluoromethoxy)-4-methylhexa-1,3-diene

3-(difluoromethoxy)-4-methylhexa-1,3-diene (PubChem CID 123343799) has the molecular formula C8H12F2O and a molecular weight of 162.18 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methylhexa-1,3-diene.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methylhexa-1,3-diene
PubChem CID123343799
Molecular FormulaC8H12F2O
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name3-(difluoromethoxy)-4-methylhexa-1,3-diene
SMILESC=CC(OC(F)F)=C(C)CC
InChIInChI=1S/C8H12F2O/c1-4-6(3)7(5-2)11-8(9)10/h5,8H,2,4H2,1,3H3
InChIKeyAYNRNKCGGSIJSN-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methylhexa-1,3-diene?
The IUPAC name of 3-(difluoromethoxy)-4-methylhexa-1,3-diene (CID 123343799) is 3-(difluoromethoxy)-4-methylhexa-1,3-diene.
What is the SMILES notation for 3-(difluoromethoxy)-4-methylhexa-1,3-diene?
The canonical SMILES for 3-(difluoromethoxy)-4-methylhexa-1,3-diene is C=CC(OC(F)F)=C(C)CC.
What is the InChIKey of 3-(difluoromethoxy)-4-methylhexa-1,3-diene?
The InChIKey is AYNRNKCGGSIJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O/c1-4-6(3)7(5-2)11-8(9)10/h5,8H,2,4H2,1,3H3.
What are the key properties of 3-(difluoromethoxy)-4-methylhexa-1,3-diene?
3-(difluoromethoxy)-4-methylhexa-1,3-diene has a molecular weight of 162.18 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methylhexa-1,3-diene is sourced from PubChem (CID 123343799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).