benzene;2,2-diethoxy-1-phenylethanone;hydrate

C18H24O4 — CID 174859350

IUPACbenzene;2,2-diethoxy-1-phenylethanone;hydrate
SMILESCCOC(OCC)C(=O)c1ccccc1.O.c1ccccc1
InChIInChI=1S/C12H16O3.C6H6.H2O/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10;1-2-4-6-5-3-1;/h5-9,12H,3-4H2,1-2H3;1-6H;1H2
InChIKeyBPJKWAHNTVAEPX-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.13
Rot. Bonds6

About benzene;2,2-diethoxy-1-phenylethanone;hydrate

benzene;2,2-diethoxy-1-phenylethanone;hydrate (PubChem CID 174859350) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is benzene;2,2-diethoxy-1-phenylethanone;hydrate.

Molecular Properties

Compound Namebenzene;2,2-diethoxy-1-phenylethanone;hydrate
PubChem CID174859350
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namebenzene;2,2-diethoxy-1-phenylethanone;hydrate
SMILESCCOC(OCC)C(=O)c1ccccc1.O.c1ccccc1
InChIInChI=1S/C12H16O3.C6H6.H2O/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10;1-2-4-6-5-3-1;/h5-9,12H,3-4H2,1-2H3;1-6H;1H2
InChIKeyBPJKWAHNTVAEPX-UHFFFAOYSA-N
XLogP3.13
TPSA67.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-oxo-3-phenylpropanoic acid
CID 154323938
2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
2-(1-ethoxyethoxy)-1-phenylpropan-1-one
CID 13311945
2-ethoxy-2-(4-methylanilino)-1-phenylethanone
CID 13351406
2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone
CID 54147806
2,2-diethoxy-1-pyridin-2-ylethanone
CID 13057565
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
(3R)-3-ethoxy-3-hydroxy-1-phenylpropan-1-one
CID 68510519
2,2-diethoxy-1-naphthalen-1-ylethanone
CID 79495258

Frequently Asked Questions

What is the IUPAC name of benzene;2,2-diethoxy-1-phenylethanone;hydrate?
The IUPAC name of benzene;2,2-diethoxy-1-phenylethanone;hydrate (CID 174859350) is benzene;2,2-diethoxy-1-phenylethanone;hydrate.
What is the SMILES notation for benzene;2,2-diethoxy-1-phenylethanone;hydrate?
The canonical SMILES for benzene;2,2-diethoxy-1-phenylethanone;hydrate is CCOC(OCC)C(=O)c1ccccc1.O.c1ccccc1.
What is the InChIKey of benzene;2,2-diethoxy-1-phenylethanone;hydrate?
The InChIKey is BPJKWAHNTVAEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C6H6.H2O/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10;1-2-4-6-5-3-1;/h5-9,12H,3-4H2,1-2H3;1-6H;1H2.
What are the key properties of benzene;2,2-diethoxy-1-phenylethanone;hydrate?
benzene;2,2-diethoxy-1-phenylethanone;hydrate has a molecular weight of 304.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2,2-diethoxy-1-phenylethanone;hydrate is sourced from PubChem (CID 174859350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).