1-phenylethanone;prop-2-enoic acid

C11H12O3 — CID 67861534

IUPAC1-phenylethanone;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=O)c1ccccc1
InChIInChI=1S/C8H8O.C3H4O2/c1-7(9)8-5-3-2-4-6-8;1-2-3(4)5/h2-6H,1H3;2H,1H2,(H,4,5)
InChIKeyDAFAZBBQRXHSLF-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.15
Rot. Bonds2

About 1-phenylethanone;prop-2-enoic acid

1-phenylethanone;prop-2-enoic acid (PubChem CID 67861534) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-phenylethanone;prop-2-enoic acid.

Molecular Properties

Compound Name1-phenylethanone;prop-2-enoic acid
PubChem CID67861534
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-phenylethanone;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=O)c1ccccc1
InChIInChI=1S/C8H8O.C3H4O2/c1-7(9)8-5-3-2-4-6-8;1-2-3(4)5/h2-6H,1H3;2H,1H2,(H,4,5)
InChIKeyDAFAZBBQRXHSLF-UHFFFAOYSA-N
XLogP2.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
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CID 159392478
potassium 1-phenylethanone
CID 19980201
1-phenylethanone;styrene
CID 19811140
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
1-(2-ethenylphenyl)ethanone;prop-2-enoic acid
CID 175101646
sodium;prop-2-enoic acid;prop-1-en-2-ylbenzene;styrene
CID 56843857

Frequently Asked Questions

What is the IUPAC name of 1-phenylethanone;prop-2-enoic acid?
The IUPAC name of 1-phenylethanone;prop-2-enoic acid (CID 67861534) is 1-phenylethanone;prop-2-enoic acid.
What is the SMILES notation for 1-phenylethanone;prop-2-enoic acid?
The canonical SMILES for 1-phenylethanone;prop-2-enoic acid is C=CC(=O)O.CC(=O)c1ccccc1.
What is the InChIKey of 1-phenylethanone;prop-2-enoic acid?
The InChIKey is DAFAZBBQRXHSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C3H4O2/c1-7(9)8-5-3-2-4-6-8;1-2-3(4)5/h2-6H,1H3;2H,1H2,(H,4,5).
What are the key properties of 1-phenylethanone;prop-2-enoic acid?
1-phenylethanone;prop-2-enoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanone;prop-2-enoic acid is sourced from PubChem (CID 67861534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).