(3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal

C9H10F2O2 — CID 143902962

IUPAC(3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal
SMILESC=C(/C=C(\C(=C)C=O)C(F)F)OC
InChIInChI=1S/C9H10F2O2/c1-6(5-12)8(9(10)11)4-7(2)13-3/h4-5,9H,1-2H2,3H3/b8-4+
InChIKeyUFJSOFXFJRERDZ-XBXARRHUSA-N
MW188.17 g/mol
LogP2.09
Rot. Bonds5

About (3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal

(3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal (PubChem CID 143902962) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is (3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal.

Molecular Properties

Compound Name(3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal
PubChem CID143902962
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Name(3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal
SMILESC=C(/C=C(\C(=C)C=O)C(F)F)OC
InChIInChI=1S/C9H10F2O2/c1-6(5-12)8(9(10)11)4-7(2)13-3/h4-5,9H,1-2H2,3H3/b8-4+
InChIKeyUFJSOFXFJRERDZ-XBXARRHUSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal?
The IUPAC name of (3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal (CID 143902962) is (3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal.
What is the SMILES notation for (3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal?
The canonical SMILES for (3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal is C=C(/C=C(\C(=C)C=O)C(F)F)OC.
What is the InChIKey of (3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal?
The InChIKey is UFJSOFXFJRERDZ-XBXARRHUSA-N. The full InChI is InChI=1S/C9H10F2O2/c1-6(5-12)8(9(10)11)4-7(2)13-3/h4-5,9H,1-2H2,3H3/b8-4+.
What are the key properties of (3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal?
(3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal has a molecular weight of 188.17 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(difluoromethyl)-5-methoxy-2-methylidenehexa-3,5-dienal is sourced from PubChem (CID 143902962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).