(E)-3-chloro-2-methylbut-2-enal

C5H7ClO — CID 643938

IUPAC(E)-3-chloro-2-methylbut-2-enal
SMILESC/C(Cl)=C(/C)C=O
InChIInChI=1S/C5H7ClO/c1-4(3-7)5(2)6/h3H,1-2H3/b5-4+
InChIKeyXFCGFNVPTTYOND-SNAWJCMRSA-N
MW118.56 g/mol
LogP1.72
Rot. Bonds1

About (E)-3-chloro-2-methylbut-2-enal

(E)-3-chloro-2-methylbut-2-enal (PubChem CID 643938) has the molecular formula C5H7ClO and a molecular weight of 118.56 g/mol. Its IUPAC name is (E)-3-chloro-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-3-chloro-2-methylbut-2-enal
PubChem CID643938
Molecular FormulaC5H7ClO
Molecular Weight118.56 g/mol
Exact Mass118.02
IUPAC Name(E)-3-chloro-2-methylbut-2-enal
SMILESC/C(Cl)=C(/C)C=O
InChIInChI=1S/C5H7ClO/c1-4(3-7)5(2)6/h3H,1-2H3/b5-4+
InChIKeyXFCGFNVPTTYOND-SNAWJCMRSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.56
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-3-chloro-2-methylbut-2-enal?
The IUPAC name of (E)-3-chloro-2-methylbut-2-enal (CID 643938) is (E)-3-chloro-2-methylbut-2-enal.
What is the SMILES notation for (E)-3-chloro-2-methylbut-2-enal?
The canonical SMILES for (E)-3-chloro-2-methylbut-2-enal is C/C(Cl)=C(/C)C=O.
What is the InChIKey of (E)-3-chloro-2-methylbut-2-enal?
The InChIKey is XFCGFNVPTTYOND-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H7ClO/c1-4(3-7)5(2)6/h3H,1-2H3/b5-4+.
What are the key properties of (E)-3-chloro-2-methylbut-2-enal?
(E)-3-chloro-2-methylbut-2-enal has a molecular weight of 118.56 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-2-methylbut-2-enal is sourced from PubChem (CID 643938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).