ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone

C23H38O3 — CID 159850443

IUPACethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone
SMILESC.C.C.CC.CC.CC(=O)c1ccccc1.O=CC(=O)c1ccccc1
InChIInChI=1S/C8H6O2.C8H8O.2C2H6.3CH4/c9-6-8(10)7-4-2-1-3-5-7;1-7(9)8-5-3-2-4-6-8;2*1-2;;;/h1-6H;2-6H,1H3;2*1-2H3;3*1H4
InChIKeyNPWBTTMYWOKFAK-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.92
Rot. Bonds3

About ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone

ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone (PubChem CID 159850443) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone.

Molecular Properties

Compound Nameethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone
PubChem CID159850443
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Nameethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone
SMILESC.C.C.CC.CC.CC(=O)c1ccccc1.O=CC(=O)c1ccccc1
InChIInChI=1S/C8H6O2.C8H8O.2C2H6.3CH4/c9-6-8(10)7-4-2-1-3-5-7;1-7(9)8-5-3-2-4-6-8;2*1-2;;;/h1-6H;2-6H,1H3;2*1-2H3;3*1H4
InChIKeyNPWBTTMYWOKFAK-UHFFFAOYSA-N
XLogP6.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
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CID 90871438
ethane;molecular hydrogen;1-phenylethanone
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lithium 1-phenylethanone
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potassium 1-phenylethanone
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1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
1-phenylethanone;hydrate;hydrochloride
CID 21258111
CID 173404741
CID 173404741
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone?
The IUPAC name of ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone (CID 159850443) is ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone.
What is the SMILES notation for ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone?
The canonical SMILES for ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone is C.C.C.CC.CC.CC(=O)c1ccccc1.O=CC(=O)c1ccccc1.
What is the InChIKey of ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone?
The InChIKey is NPWBTTMYWOKFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2.C8H8O.2C2H6.3CH4/c9-6-8(10)7-4-2-1-3-5-7;1-7(9)8-5-3-2-4-6-8;2*1-2;;;/h1-6H;2-6H,1H3;2*1-2H3;3*1H4.
What are the key properties of ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone?
ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone has a molecular weight of 362.55 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone is sourced from PubChem (CID 159850443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).