2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde

C12H14O — CID 142437839

IUPAC2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde
SMILESC/C=C(\C)c1cccc(C)c1C=O
InChIInChI=1S/C12H14O/c1-4-9(2)11-7-5-6-10(3)12(11)8-13/h4-8H,1-3H3/b9-4+
InChIKeyVLXSIQJOQMDXDN-RUDMXATFSA-N
MW174.24 g/mol
LogP3.23
Rot. Bonds2

About 2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde

2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde (PubChem CID 142437839) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde
PubChem CID142437839
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde
SMILESC/C=C(\C)c1cccc(C)c1C=O
InChIInChI=1S/C12H14O/c1-4-9(2)11-7-5-6-10(3)12(11)8-13/h4-8H,1-3H3/b9-4+
InChIKeyVLXSIQJOQMDXDN-RUDMXATFSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde?
The IUPAC name of 2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde (CID 142437839) is 2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde.
What is the SMILES notation for 2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde?
The canonical SMILES for 2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde is C/C=C(\C)c1cccc(C)c1C=O.
What is the InChIKey of 2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde?
The InChIKey is VLXSIQJOQMDXDN-RUDMXATFSA-N. The full InChI is InChI=1S/C12H14O/c1-4-9(2)11-7-5-6-10(3)12(11)8-13/h4-8H,1-3H3/b9-4+.
What are the key properties of 2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde?
2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde has a molecular weight of 174.24 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde is sourced from PubChem (CID 142437839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).