3-benzyloxan-4-one

C12H14O2 — CID 58654175

IUPAC3-benzyloxan-4-one
SMILESO=C1CCOCC1Cc1ccccc1
InChIInChI=1S/C12H14O2/c13-12-6-7-14-9-11(12)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyLSTNPLSCWQYVTB-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.83
Rot. Bonds2

About 3-benzyloxan-4-one

3-benzyloxan-4-one (PubChem CID 58654175) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-benzyloxan-4-one.

Molecular Properties

Compound Name3-benzyloxan-4-one
PubChem CID58654175
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-benzyloxan-4-one
SMILESO=C1CCOCC1Cc1ccccc1
InChIInChI=1S/C12H14O2/c13-12-6-7-14-9-11(12)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyLSTNPLSCWQYVTB-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 3-phenylpropionate
CID 16237
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Diethyl 2-benzylpropanedioate
CID 69090
Ethyl acetylphenylacetate
CID 95389
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Dihydroyashabushiketol
CID 10265808
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
Isobutyl 3-phenylpropionate
CID 119801
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075

Frequently Asked Questions

What is the IUPAC name of 3-benzyloxan-4-one?
The IUPAC name of 3-benzyloxan-4-one (CID 58654175) is 3-benzyloxan-4-one.
What is the SMILES notation for 3-benzyloxan-4-one?
The canonical SMILES for 3-benzyloxan-4-one is O=C1CCOCC1Cc1ccccc1.
What is the InChIKey of 3-benzyloxan-4-one?
The InChIKey is LSTNPLSCWQYVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c13-12-6-7-14-9-11(12)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 3-benzyloxan-4-one?
3-benzyloxan-4-one has a molecular weight of 190.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyloxan-4-one is sourced from PubChem (CID 58654175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).