(3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene

C10H14F2 — CID 88886456

IUPAC(3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene
SMILESC=C(C)/C=C(\C=C(C)C)C(F)F
InChIInChI=1S/C10H14F2/c1-7(2)5-9(10(11)12)6-8(3)4/h5-6,10H,1H2,2-4H3/b9-5+
InChIKeyUQLFZHFFPQDERA-WEVVVXLNSA-N
MW172.22 g/mol
LogP3.72
Rot. Bonds3

About (3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene

(3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene (PubChem CID 88886456) has the molecular formula C10H14F2 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene
PubChem CID88886456
Molecular FormulaC10H14F2
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene
SMILESC=C(C)/C=C(\C=C(C)C)C(F)F
InChIInChI=1S/C10H14F2/c1-7(2)5-9(10(11)12)6-8(3)4/h5-6,10H,1H2,2-4H3/b9-5+
InChIKeyUQLFZHFFPQDERA-WEVVVXLNSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 53.72
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)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene?
The IUPAC name of (3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene (CID 88886456) is (3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene.
What is the SMILES notation for (3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene?
The canonical SMILES for (3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene is C=C(C)/C=C(\C=C(C)C)C(F)F.
What is the InChIKey of (3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene?
The InChIKey is UQLFZHFFPQDERA-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H14F2/c1-7(2)5-9(10(11)12)6-8(3)4/h5-6,10H,1H2,2-4H3/b9-5+.
What are the key properties of (3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene?
(3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene has a molecular weight of 172.22 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(difluoromethyl)-2,6-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 88886456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).