formyl formate;1-phenylpropan-2-one

C11H12O4 — CID 174973991

IUPACformyl formate;1-phenylpropan-2-one
SMILESCC(=O)Cc1ccccc1.O=COC=O
InChIInChI=1S/C9H10O.C2H2O3/c1-8(10)7-9-5-3-2-4-6-9;3-1-5-2-4/h2-6H,7H2,1H3;1-2H
InChIKeyBWXSCQKWMSNHRM-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.13
Rot. Bonds4

About formyl formate;1-phenylpropan-2-one

formyl formate;1-phenylpropan-2-one (PubChem CID 174973991) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is formyl formate;1-phenylpropan-2-one.

Molecular Properties

Compound Nameformyl formate;1-phenylpropan-2-one
PubChem CID174973991
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Nameformyl formate;1-phenylpropan-2-one
SMILESCC(=O)Cc1ccccc1.O=COC=O
InChIInChI=1S/C9H10O.C2H2O3/c1-8(10)7-9-5-3-2-4-6-9;3-1-5-2-4/h2-6H,7H2,1H3;1-2H
InChIKeyBWXSCQKWMSNHRM-UHFFFAOYSA-N
XLogP1.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzene;1-phenylpropan-2-one
CID 21430852
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
(E)-3-benzylpent-3-en-2-one
CID 10821122
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
(2-phenylacetyl)oxy formate
CID 173278028
acetic acid;2-oxo-3-phenylpropanamide
CID 143555968
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
3-oxobutanoic acid;2-phenylacetic acid
CID 91330939
1-phenylhexane-2,5-dione
CID 10035428
bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)
CID 2750417
1-[4-[(E)-2-methylbut-2-enyl]phenyl]propan-2-one
CID 155748385

Frequently Asked Questions

What is the IUPAC name of formyl formate;1-phenylpropan-2-one?
The IUPAC name of formyl formate;1-phenylpropan-2-one (CID 174973991) is formyl formate;1-phenylpropan-2-one.
What is the SMILES notation for formyl formate;1-phenylpropan-2-one?
The canonical SMILES for formyl formate;1-phenylpropan-2-one is CC(=O)Cc1ccccc1.O=COC=O.
What is the InChIKey of formyl formate;1-phenylpropan-2-one?
The InChIKey is BWXSCQKWMSNHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C2H2O3/c1-8(10)7-9-5-3-2-4-6-9;3-1-5-2-4/h2-6H,7H2,1H3;1-2H.
What are the key properties of formyl formate;1-phenylpropan-2-one?
formyl formate;1-phenylpropan-2-one has a molecular weight of 208.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl formate;1-phenylpropan-2-one is sourced from PubChem (CID 174973991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).