(E)-3-(4-chlorophenyl)-2-methylprop-2-enal

C10H9ClO — CID 11105967

IUPAC(E)-3-(4-chlorophenyl)-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-8(7-12)6-9-2-4-10(11)5-3-9/h2-7H,1H3/b8-6+
InChIKeyIQJAMSUNWQAPAF-SOFGYWHQSA-N
MW180.63 g/mol
LogP2.94
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-2-methylprop-2-enal

(E)-3-(4-chlorophenyl)-2-methylprop-2-enal (PubChem CID 11105967) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-methylprop-2-enal
PubChem CID11105967
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name(E)-3-(4-chlorophenyl)-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-8(7-12)6-9-2-4-10(11)5-3-9/h2-7H,1H3/b8-6+
InChIKeyIQJAMSUNWQAPAF-SOFGYWHQSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.94
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-(4-chlorophenyl)-2-methylprop-2-enal?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-methylprop-2-enal (CID 11105967) is (E)-3-(4-chlorophenyl)-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-methylprop-2-enal?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-methylprop-2-enal is C/C(C=O)=C\c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-methylprop-2-enal?
The InChIKey is IQJAMSUNWQAPAF-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H9ClO/c1-8(7-12)6-9-2-4-10(11)5-3-9/h2-7H,1H3/b8-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-methylprop-2-enal?
(E)-3-(4-chlorophenyl)-2-methylprop-2-enal has a molecular weight of 180.63 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-methylprop-2-enal is sourced from PubChem (CID 11105967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).