3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid

C18H18O4 — CID 175391892

IUPAC3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C9H8O2/c2*10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11);1-7H,(H,10,11)/b;7-6+
InChIKeyPNANHVNRJUIZHD-UETGHTDLSA-N
MW298.34 g/mol
LogP3.49
Rot. Bonds5

About 3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid

3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid (PubChem CID 175391892) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
PubChem CID175391892
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C9H8O2/c2*10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11);1-7H,(H,10,11)/b;7-6+
InChIKeyPNANHVNRJUIZHD-UETGHTDLSA-N
XLogP3.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.49
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

3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
lanthanum;3-phenylpropanoic acid
CID 174887955
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
CID 175573887
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid?
The IUPAC name of 3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid (CID 175391892) is 3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid?
The canonical SMILES for 3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid is O=C(O)/C=C/c1ccccc1.O=C(O)CCc1ccccc1.
What is the InChIKey of 3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid?
The InChIKey is PNANHVNRJUIZHD-UETGHTDLSA-N. The full InChI is InChI=1S/C9H10O2.C9H8O2/c2*10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11);1-7H,(H,10,11)/b;7-6+.
What are the key properties of 3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid?
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 175391892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).