butanal;2-phenylacetaldehyde

C12H16O2 — CID 161135702

IUPACbutanal;2-phenylacetaldehyde
SMILESCCCC=O.O=CCc1ccccc1
InChIInChI=1S/C8H8O.C4H8O/c9-7-6-8-4-2-1-3-5-8;1-2-3-4-5/h1-5,7H,6H2;4H,2-3H2,1H3
InChIKeyUMTMTUGJFDWLGO-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.41
Rot. Bonds4

About butanal;2-phenylacetaldehyde

butanal;2-phenylacetaldehyde (PubChem CID 161135702) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is butanal;2-phenylacetaldehyde.

Molecular Properties

Compound Namebutanal;2-phenylacetaldehyde
PubChem CID161135702
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namebutanal;2-phenylacetaldehyde
SMILESCCCC=O.O=CCc1ccccc1
InChIInChI=1S/C8H8O.C4H8O/c9-7-6-8-4-2-1-3-5-8;1-2-3-4-5/h1-5,7H,6H2;4H,2-3H2,1H3
InChIKeyUMTMTUGJFDWLGO-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butanal;1,3-diphenylpropan-2-one
CID 21492177
N,N-dimethylmethanamine;2-phenylacetaldehyde
CID 87974312
N-methylmethanamine;2-phenylacetaldehyde
CID 175168726
lithium;hydride;2-phenylacetaldehyde
CID 173089556
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
butanal;2-carbamoylbenzoic acid
CID 174303013
2-aminoacetic acid;butanal;methoxymethylbenzene
CID 155690078
ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
CID 90946532
butanal;terephthalic acid
CID 174990552
methanamine;naphthalene;3-phenylpropanal;propane
CID 144589315
butanal;propane
CID 142417026
alumane;butanal
CID 175259224

Frequently Asked Questions

What is the IUPAC name of butanal;2-phenylacetaldehyde?
The IUPAC name of butanal;2-phenylacetaldehyde (CID 161135702) is butanal;2-phenylacetaldehyde.
What is the SMILES notation for butanal;2-phenylacetaldehyde?
The canonical SMILES for butanal;2-phenylacetaldehyde is CCCC=O.O=CCc1ccccc1.
What is the InChIKey of butanal;2-phenylacetaldehyde?
The InChIKey is UMTMTUGJFDWLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C4H8O/c9-7-6-8-4-2-1-3-5-8;1-2-3-4-5/h1-5,7H,6H2;4H,2-3H2,1H3.
What are the key properties of butanal;2-phenylacetaldehyde?
butanal;2-phenylacetaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;2-phenylacetaldehyde is sourced from PubChem (CID 161135702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).