ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde

C21H30O2 — CID 142611511

IUPACethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde
SMILESCC.CC.Cc1ccc(C=O)cc1.Cc1ccc(CC=O)cc1
InChIInChI=1S/C9H10O.C8H8O.2C2H6/c1-8-2-4-9(5-3-8)6-7-10;1-7-2-4-8(6-9)5-3-7;2*1-2/h2-5,7H,6H2,1H3;2-6H,1H3;2*1-2H3
InChIKeyDWAXURLJPZQZBJ-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.60
Rot. Bonds3

About ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde

ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde (PubChem CID 142611511) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde.

Molecular Properties

Compound Nameethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde
PubChem CID142611511
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Nameethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde
SMILESCC.CC.Cc1ccc(C=O)cc1.Cc1ccc(CC=O)cc1
InChIInChI=1S/C9H10O.C8H8O.2C2H6/c1-8-2-4-9(5-3-8)6-7-10;1-7-2-4-8(6-9)5-3-7;2*1-2/h2-5,7H,6H2,1H3;2-6H,1H3;2*1-2H3
InChIKeyDWAXURLJPZQZBJ-UHFFFAOYSA-N
XLogP5.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde?
The IUPAC name of ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde (CID 142611511) is ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde.
What is the SMILES notation for ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde?
The canonical SMILES for ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde is CC.CC.Cc1ccc(C=O)cc1.Cc1ccc(CC=O)cc1.
What is the InChIKey of ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde?
The InChIKey is DWAXURLJPZQZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C8H8O.2C2H6/c1-8-2-4-9(5-3-8)6-7-10;1-7-2-4-8(6-9)5-3-7;2*1-2/h2-5,7H,6H2,1H3;2-6H,1H3;2*1-2H3.
What are the key properties of ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde?
ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde has a molecular weight of 314.47 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde is sourced from PubChem (CID 142611511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).