(3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol

C9H12F2O — CID 89301063

IUPAC(3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol
SMILESC=C/C=C(O)\C=C(/C)C(C)(F)F
InChIInChI=1S/C9H12F2O/c1-4-5-8(12)6-7(2)9(3,10)11/h4-6,12H,1H2,2-3H3/b7-6+,8-5+
InChIKeyFFFMDKREOMRKHA-ZCOYIIAOSA-N
MW174.19 g/mol
LogP3.22
Rot. Bonds3

About (3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol

(3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol (PubChem CID 89301063) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is (3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol.

Molecular Properties

Compound Name(3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol
PubChem CID89301063
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name(3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol
SMILESC=C/C=C(O)\C=C(/C)C(C)(F)F
InChIInChI=1S/C9H12F2O/c1-4-5-8(12)6-7(2)9(3,10)11/h4-6,12H,1H2,2-3H3/b7-6+,8-5+
InChIKeyFFFMDKREOMRKHA-ZCOYIIAOSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
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 (3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol?
The IUPAC name of (3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol (CID 89301063) is (3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol.
What is the SMILES notation for (3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol?
The canonical SMILES for (3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol is C=C/C=C(O)\C=C(/C)C(C)(F)F.
What is the InChIKey of (3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol?
The InChIKey is FFFMDKREOMRKHA-ZCOYIIAOSA-N. The full InChI is InChI=1S/C9H12F2O/c1-4-5-8(12)6-7(2)9(3,10)11/h4-6,12H,1H2,2-3H3/b7-6+,8-5+.
What are the key properties of (3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol?
(3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol has a molecular weight of 174.19 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7,7-difluoro-6-methylocta-1,3,5-trien-4-ol is sourced from PubChem (CID 89301063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).