acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane

C40H42O7 — CID 159381131

IUPACacetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane
SMILESC.CC=O.C[C@@H](O)C(=O)c1ccccc1.O=C(c1ccccc1)C(O)c1ccccc1.O=C(c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/2C14H12O2.C9H10O2.C2H4O.CH4/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-7(10)9(11)8-5-3-2-4-6-8;1-2-3;/h2*1-10,13,15H;2-7,10H,1H3;2H,1H3;1H4/t13-;;7-;;/m0.1../s1
InChIKeyLKXPCSXDSCKXMM-UBFUSSTDSA-N
MW634.77 g/mol
LogP7.30
Rot. Bonds8

About acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane

acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane (PubChem CID 159381131) has the molecular formula C40H42O7 and a molecular weight of 634.77 g/mol. Its IUPAC name is acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane.

Molecular Properties

Compound Nameacetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane
PubChem CID159381131
Molecular FormulaC40H42O7
Molecular Weight634.77 g/mol
Exact Mass634.29
IUPAC Nameacetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane
SMILESC.CC=O.C[C@@H](O)C(=O)c1ccccc1.O=C(c1ccccc1)C(O)c1ccccc1.O=C(c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/2C14H12O2.C9H10O2.C2H4O.CH4/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-7(10)9(11)8-5-3-2-4-6-8;1-2-3;/h2*1-10,13,15H;2-7,10H,1H3;2H,1H3;1H4/t13-;;7-;;/m0.1../s1
InChIKeyLKXPCSXDSCKXMM-UBFUSSTDSA-N
XLogP7.30
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1,2-diphenylethanone
CID 159399559
benzaldehyde;1,2-diphenylethane-1,2-diol;2-hydroxy-1,2-diphenylethanone
CID 87963505
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694
2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
2-hydroxy-1,2-diphenylethanone;prop-2-enoic acid
CID 57368066
2-hydroxy-1,2-diphenylethanone;silyloxysilane
CID 173133276
2-hydroxy-1,2-diphenylethanone;1-phenylpropan-1-one
CID 174848942
ethoxymethanol;2-hydroxy-1,2-diphenylethanone
CID 69429454
2-hydroxy-1,2-diphenylethanone;nonan-5-one
CID 69310835
2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one
CID 158971370

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane?
The IUPAC name of acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane (CID 159381131) is acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane.
What is the SMILES notation for acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane?
The canonical SMILES for acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane is C.CC=O.C[C@@H](O)C(=O)c1ccccc1.O=C(c1ccccc1)C(O)c1ccccc1.O=C(c1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane?
The InChIKey is LKXPCSXDSCKXMM-UBFUSSTDSA-N. The full InChI is InChI=1S/2C14H12O2.C9H10O2.C2H4O.CH4/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-7(10)9(11)8-5-3-2-4-6-8;1-2-3;/h2*1-10,13,15H;2-7,10H,1H3;2H,1H3;1H4/t13-;;7-;;/m0.1../s1.
What are the key properties of acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane?
acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane has a molecular weight of 634.77 g/mol, XLogP of 7.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane is sourced from PubChem (CID 159381131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).