2-methylpropanal;styrene

C12H16O — CID 142676014

IUPAC2-methylpropanal;styrene
SMILESC=Cc1ccccc1.CC(C)C=O
InChIInChI=1S/C8H8.C4H8O/c1-2-8-6-4-3-5-7-8;1-4(2)3-5/h2-7H,1H2;3-4H,1-2H3
InChIKeyGDVQQYCGMJODPX-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.17
Rot. Bonds2

About 2-methylpropanal;styrene

2-methylpropanal;styrene (PubChem CID 142676014) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-methylpropanal;styrene.

Molecular Properties

Compound Name2-methylpropanal;styrene
PubChem CID142676014
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-methylpropanal;styrene
SMILESC=Cc1ccccc1.CC(C)C=O
InChIInChI=1S/C8H8.C4H8O/c1-2-8-6-4-3-5-7-8;1-4(2)3-5/h2-7H,1H2;3-4H,1-2H3
InChIKeyGDVQQYCGMJODPX-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.17
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-methylpropanal;styrene?
The IUPAC name of 2-methylpropanal;styrene (CID 142676014) is 2-methylpropanal;styrene.
What is the SMILES notation for 2-methylpropanal;styrene?
The canonical SMILES for 2-methylpropanal;styrene is C=Cc1ccccc1.CC(C)C=O.
What is the InChIKey of 2-methylpropanal;styrene?
The InChIKey is GDVQQYCGMJODPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C4H8O/c1-2-8-6-4-3-5-7-8;1-4(2)3-5/h2-7H,1H2;3-4H,1-2H3.
What are the key properties of 2-methylpropanal;styrene?
2-methylpropanal;styrene has a molecular weight of 176.26 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanal;styrene is sourced from PubChem (CID 142676014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).