ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde

C12H16O2 — CID 90946532

IUPACethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
SMILESCC.O=CCc1ccc(CC=O)cc1
InChIInChI=1S/C10H10O2.C2H6/c11-7-5-9-1-2-10(4-3-9)6-8-12;1-2/h1-4,7-8H,5-6H2;1-2H3
InChIKeyGWSWYWRZIXDJCF-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.20
Rot. Bonds4

About ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde

ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde (PubChem CID 90946532) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Nameethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
PubChem CID90946532
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Nameethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
SMILESCC.O=CCc1ccc(CC=O)cc1
InChIInChI=1S/C10H10O2.C2H6/c11-7-5-9-1-2-10(4-3-9)6-8-12;1-2/h1-4,7-8H,5-6H2;1-2H3
InChIKeyGWSWYWRZIXDJCF-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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

2-[4-(2-bromoethyl)phenyl]acetaldehyde
CID 87845001
ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde
CID 142611511
2-[4-(dimethylamino)phenyl]acetaldehyde
CID 15114335
2-(4-fluorophenyl)acetaldehyde;propane
CID 142055613
N-methylmethanamine;2-phenylacetaldehyde
CID 175168726
2-[4-(2-aminoethyl)phenyl]acetaldehyde
CID 54152839
N,N-dimethylmethanamine;2-phenylacetaldehyde
CID 87974312
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
2-(4-hydroxysulfanylphenyl)acetaldehyde
CID 145196892
2-[4-(2-hydroxyiminoethyl)phenyl]acetaldehyde
CID 140967337
2-pyridin-4-ylacetaldehyde
CID 18688704
lithium;hydride;2-phenylacetaldehyde
CID 173089556

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde?
The IUPAC name of ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde (CID 90946532) is ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde.
What is the SMILES notation for ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde?
The canonical SMILES for ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde is CC.O=CCc1ccc(CC=O)cc1.
What is the InChIKey of ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde?
The InChIKey is GWSWYWRZIXDJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C2H6/c11-7-5-9-1-2-10(4-3-9)6-8-12;1-2/h1-4,7-8H,5-6H2;1-2H3.
What are the key properties of ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde?
ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde is sourced from PubChem (CID 90946532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).