(E)-3-(2,3-dimethylphenyl)but-2-enal

C12H14O — CID 71623071

IUPAC(E)-3-(2,3-dimethylphenyl)but-2-enal
SMILESC/C(=C\C=O)c1cccc(C)c1C
InChIInChI=1S/C12H14O/c1-9-5-4-6-12(11(9)3)10(2)7-8-13/h4-8H,1-3H3/b10-7+
InChIKeyGKORJQOCNUSUJA-JXMROGBWSA-N
MW174.24 g/mol
LogP2.91
Rot. Bonds2

About (E)-3-(2,3-dimethylphenyl)but-2-enal

(E)-3-(2,3-dimethylphenyl)but-2-enal (PubChem CID 71623071) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (E)-3-(2,3-dimethylphenyl)but-2-enal.

Molecular Properties

Compound Name(E)-3-(2,3-dimethylphenyl)but-2-enal
PubChem CID71623071
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(E)-3-(2,3-dimethylphenyl)but-2-enal
SMILESC/C(=C\C=O)c1cccc(C)c1C
InChIInChI=1S/C12H14O/c1-9-5-4-6-12(11(9)3)10(2)7-8-13/h4-8H,1-3H3/b10-7+
InChIKeyGKORJQOCNUSUJA-JXMROGBWSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.91
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-(2,3-dimethylphenyl)but-2-enal?
The IUPAC name of (E)-3-(2,3-dimethylphenyl)but-2-enal (CID 71623071) is (E)-3-(2,3-dimethylphenyl)but-2-enal.
What is the SMILES notation for (E)-3-(2,3-dimethylphenyl)but-2-enal?
The canonical SMILES for (E)-3-(2,3-dimethylphenyl)but-2-enal is C/C(=C\C=O)c1cccc(C)c1C.
What is the InChIKey of (E)-3-(2,3-dimethylphenyl)but-2-enal?
The InChIKey is GKORJQOCNUSUJA-JXMROGBWSA-N. The full InChI is InChI=1S/C12H14O/c1-9-5-4-6-12(11(9)3)10(2)7-8-13/h4-8H,1-3H3/b10-7+.
What are the key properties of (E)-3-(2,3-dimethylphenyl)but-2-enal?
(E)-3-(2,3-dimethylphenyl)but-2-enal has a molecular weight of 174.24 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethylphenyl)but-2-enal is sourced from PubChem (CID 71623071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).