ethane;2-(3-methylphenyl)-2-oxoacetaldehyde

C13H20O2 — CID 90798157

IUPACethane;2-(3-methylphenyl)-2-oxoacetaldehyde
SMILESCC.CC.Cc1cccc(C(=O)C=O)c1
InChIInChI=1S/C9H8O2.2C2H6/c1-7-3-2-4-8(5-7)9(11)6-10;2*1-2/h2-6H,1H3;2*1-2H3
InChIKeyHIMRTBODAJNVLI-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.43
Rot. Bonds2

About ethane;2-(3-methylphenyl)-2-oxoacetaldehyde

ethane;2-(3-methylphenyl)-2-oxoacetaldehyde (PubChem CID 90798157) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethane;2-(3-methylphenyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Nameethane;2-(3-methylphenyl)-2-oxoacetaldehyde
PubChem CID90798157
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethane;2-(3-methylphenyl)-2-oxoacetaldehyde
SMILESCC.CC.Cc1cccc(C(=O)C=O)c1
InChIInChI=1S/C9H8O2.2C2H6/c1-7-3-2-4-8(5-7)9(11)6-10;2*1-2/h2-6H,1H3;2*1-2H3
InChIKeyHIMRTBODAJNVLI-UHFFFAOYSA-N
XLogP3.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylphenyl)methanone
CID 17848
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
2-(6-methylnaphthalen-2-yl)-2-oxoacetaldehyde
CID 15032601
3-hydroxy-2-(3-methylphenyl)prop-2-enal
CID 5011730
3-methylbenzoic acid
CID 7418
oxaldehydic acid;1,3-xylene
CID 175563573
(3-methylbenzoyl)azanium
CID 153183849
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
3-methylbenzenecarboselenoic Se-acid
CID 166513879
3-(3-acetylphenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 123185506
gallium tris(3-methylbenzoate)
CID 22604030

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-methylphenyl)-2-oxoacetaldehyde?
The IUPAC name of ethane;2-(3-methylphenyl)-2-oxoacetaldehyde (CID 90798157) is ethane;2-(3-methylphenyl)-2-oxoacetaldehyde.
What is the SMILES notation for ethane;2-(3-methylphenyl)-2-oxoacetaldehyde?
The canonical SMILES for ethane;2-(3-methylphenyl)-2-oxoacetaldehyde is CC.CC.Cc1cccc(C(=O)C=O)c1.
What is the InChIKey of ethane;2-(3-methylphenyl)-2-oxoacetaldehyde?
The InChIKey is HIMRTBODAJNVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.2C2H6/c1-7-3-2-4-8(5-7)9(11)6-10;2*1-2/h2-6H,1H3;2*1-2H3.
What are the key properties of ethane;2-(3-methylphenyl)-2-oxoacetaldehyde?
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde has a molecular weight of 208.30 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-methylphenyl)-2-oxoacetaldehyde is sourced from PubChem (CID 90798157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).