(E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal

C7H11FO3 — CID 12960803

IUPAC(E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal
SMILESCOC(OC)/C(C)=C(/F)C=O
InChIInChI=1S/C7H11FO3/c1-5(6(8)4-9)7(10-2)11-3/h4,7H,1-3H3/b6-5+
InChIKeySSEIXODJUZNTNG-AATRIKPKSA-N
MW162.16 g/mol
LogP1.05
Rot. Bonds4

About (E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal

(E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal (PubChem CID 12960803) has the molecular formula C7H11FO3 and a molecular weight of 162.16 g/mol. Its IUPAC name is (E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal.

Molecular Properties

Compound Name(E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal
PubChem CID12960803
Molecular FormulaC7H11FO3
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Name(E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal
SMILESCOC(OC)/C(C)=C(/F)C=O
InChIInChI=1S/C7H11FO3/c1-5(6(8)4-9)7(10-2)11-3/h4,7H,1-3H3/b6-5+
InChIKeySSEIXODJUZNTNG-AATRIKPKSA-N
XLogP1.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal?
The IUPAC name of (E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal (CID 12960803) is (E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal.
What is the SMILES notation for (E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal?
The canonical SMILES for (E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal is COC(OC)/C(C)=C(/F)C=O.
What is the InChIKey of (E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal?
The InChIKey is SSEIXODJUZNTNG-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11FO3/c1-5(6(8)4-9)7(10-2)11-3/h4,7H,1-3H3/b6-5+.
What are the key properties of (E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal?
(E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal has a molecular weight of 162.16 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-4,4-dimethoxy-3-methylbut-2-enal is sourced from PubChem (CID 12960803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).