(2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol

C9H11F2IO — CID 166907268

IUPAC(2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol
SMILESC=C/C(C)=C\C(O)=C(/C)C(F)(F)I
InChIInChI=1S/C9H11F2IO/c1-4-6(2)5-8(13)7(3)9(10,11)12/h4-5,13H,1H2,2-3H3/b6-5-,8-7-
InChIKeyWVVGKUUXMFICKB-ISTTXYCBSA-N
MW300.09 g/mol
LogP3.98
Rot. Bonds3

About (2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol

(2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol (PubChem CID 166907268) has the molecular formula C9H11F2IO and a molecular weight of 300.09 g/mol. Its IUPAC name is (2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol
PubChem CID166907268
Molecular FormulaC9H11F2IO
Molecular Weight300.09 g/mol
Exact Mass299.98
IUPAC Name(2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol
SMILESC=C/C(C)=C\C(O)=C(/C)C(F)(F)I
InChIInChI=1S/C9H11F2IO/c1-4-6(2)5-8(13)7(3)9(10,11)12/h4-5,13H,1H2,2-3H3/b6-5-,8-7-
InChIKeyWVVGKUUXMFICKB-ISTTXYCBSA-N
XLogP3.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol?
The IUPAC name of (2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol (CID 166907268) is (2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol.
What is the SMILES notation for (2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol?
The canonical SMILES for (2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol is C=C/C(C)=C\C(O)=C(/C)C(F)(F)I.
What is the InChIKey of (2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol?
The InChIKey is WVVGKUUXMFICKB-ISTTXYCBSA-N. The full InChI is InChI=1S/C9H11F2IO/c1-4-6(2)5-8(13)7(3)9(10,11)12/h4-5,13H,1H2,2-3H3/b6-5-,8-7-.
What are the key properties of (2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol?
(2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol has a molecular weight of 300.09 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-1,1-difluoro-1-iodo-2,5-dimethylhepta-2,4,6-trien-3-ol is sourced from PubChem (CID 166907268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).