2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid

C14H18O3 — CID 175602127

IUPAC2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(C)C(=O)c1ccccc1
InChIInChI=1S/C10H12O.C4H6O2/c1-8(2)10(11)9-6-4-3-5-7-9;1-3(2)4(5)6/h3-8H,1-2H3;1H2,2H3,(H,5,6)
InChIKeyFUTYFHFSMFMPCO-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.17
Rot. Bonds3

About 2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid

2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid (PubChem CID 175602127) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
PubChem CID175602127
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(C)C(=O)c1ccccc1
InChIInChI=1S/C10H12O.C4H6O2/c1-8(2)10(11)9-6-4-3-5-7-9;1-3(2)4(5)6/h3-8H,1-2H3;1H2,2H3,(H,5,6)
InChIKeyFUTYFHFSMFMPCO-UHFFFAOYSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.17
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

2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
biphenylene;2-methylprop-2-enoic acid
CID 174864090
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
2-methylprop-2-enoic acid;phenol;hydrofluoride
CID 174940878
benzene;methanol;bis(2-methylprop-2-enoic acid)
CID 175511919
ethane;3-methyl-2-methylidene-1-phenylbutan-1-one
CID 91407389
3-methyl-4-phenylpent-4-en-2-one
CID 130028619
CID 159564409
CID 159564409
2-methylprop-2-enoic acid;1-phenoxyethanol
CID 67581727
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid?
The IUPAC name of 2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid (CID 175602127) is 2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid?
The canonical SMILES for 2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC(C)C(=O)c1ccccc1.
What is the InChIKey of 2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid?
The InChIKey is FUTYFHFSMFMPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C4H6O2/c1-8(2)10(11)9-6-4-3-5-7-9;1-3(2)4(5)6/h3-8H,1-2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid?
2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid has a molecular weight of 234.30 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid is sourced from PubChem (CID 175602127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).