2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid

C19H18O4 — CID 67448795

IUPAC2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
SMILESCC(=Cc1ccccc1)C(=O)O.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C10H10O2.C9H8O2/c1-8(10(11)12)7-9-5-3-2-4-6-9;10-9(11)7-6-8-4-2-1-3-5-8/h2-7H,1H3,(H,11,12);1-7H,(H,10,11)
InChIKeyCOXPQRLYZXDTMN-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.96
Rot. Bonds4

About 2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid

2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid (PubChem CID 67448795) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
PubChem CID67448795
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
SMILESCC(=Cc1ccccc1)C(=O)O.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C10H10O2.C9H8O2/c1-8(10(11)12)7-9-5-3-2-4-6-9;10-9(11)7-6-8-4-2-1-3-5-8/h2-7H,1H3,(H,11,12);1-7H,(H,10,11)
InChIKeyCOXPQRLYZXDTMN-UHFFFAOYSA-N
XLogP3.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.96
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

(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559
(Z)-3-phenylprop-2-enoic acid
CID 5372954
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid
CID 87076183
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid?
The IUPAC name of 2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid (CID 67448795) is 2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid?
The canonical SMILES for 2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid is CC(=Cc1ccccc1)C(=O)O.O=C(O)C=Cc1ccccc1.
What is the InChIKey of 2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid?
The InChIKey is COXPQRLYZXDTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C9H8O2/c1-8(10(11)12)7-9-5-3-2-4-6-9;10-9(11)7-6-8-4-2-1-3-5-8/h2-7H,1H3,(H,11,12);1-7H,(H,10,11).
What are the key properties of 2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid?
2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid is sourced from PubChem (CID 67448795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).