2-phenylprop-2-enoic acid;prop-2-enoic acid

C12H12O4 — CID 70022748

IUPAC2-phenylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1.C=CC(=O)O
InChIInChI=1S/C9H8O2.C3H4O2/c1-7(9(10)11)8-5-3-2-4-6-8;1-2-3(4)5/h2-6H,1H2,(H,10,11);2H,1H2,(H,4,5)
InChIKeySCQCMXHBURMNFG-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.04
Rot. Bonds3

About 2-phenylprop-2-enoic acid;prop-2-enoic acid

2-phenylprop-2-enoic acid;prop-2-enoic acid (PubChem CID 70022748) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-phenylprop-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name2-phenylprop-2-enoic acid;prop-2-enoic acid
PubChem CID70022748
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-phenylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1.C=CC(=O)O
InChIInChI=1S/C9H8O2.C3H4O2/c1-7(9(10)11)8-5-3-2-4-6-8;1-2-3(4)5/h2-6H,1H2,(H,10,11);2H,1H2,(H,4,5)
InChIKeySCQCMXHBURMNFG-UHFFFAOYSA-N
XLogP2.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 159091938
CID 159091938
ethane;2-phenylprop-2-enoic acid
CID 142472843
1-phenylethanone;prop-2-enoic acid
CID 67861534
benzoic acid;formic acid;prop-2-enoic acid
CID 141485306
benzene;phenol;prop-2-enoic acid
CID 174875932
2-hydroxy-3-phenylpenta-2,4-dienoic acid
CID 163782499
sodium;prop-2-enoic acid;prop-1-en-2-ylbenzene;styrene
CID 56843857
chloro benzoate;prop-2-enoic acid
CID 174644875
phenol;bis(prop-2-enoic acid);hydrofluoride
CID 175753146
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
prop-2-enoic acid;styrene
CID 160851252
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073

Frequently Asked Questions

What is the IUPAC name of 2-phenylprop-2-enoic acid;prop-2-enoic acid?
The IUPAC name of 2-phenylprop-2-enoic acid;prop-2-enoic acid (CID 70022748) is 2-phenylprop-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for 2-phenylprop-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for 2-phenylprop-2-enoic acid;prop-2-enoic acid is C=C(C(=O)O)c1ccccc1.C=CC(=O)O.
What is the InChIKey of 2-phenylprop-2-enoic acid;prop-2-enoic acid?
The InChIKey is SCQCMXHBURMNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C3H4O2/c1-7(9(10)11)8-5-3-2-4-6-8;1-2-3(4)5/h2-6H,1H2,(H,10,11);2H,1H2,(H,4,5).
What are the key properties of 2-phenylprop-2-enoic acid;prop-2-enoic acid?
2-phenylprop-2-enoic acid;prop-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylprop-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 70022748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).