phenyl propanoate;3-phenylpropanoic acid

C18H20O4 — CID 157245638

IUPACphenyl propanoate;3-phenylpropanoic acid
SMILESCCC(=O)Oc1ccccc1.O=C(O)CCc1ccccc1
InChIInChI=1S/2C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8;10-9(11)7-6-8-4-2-1-3-5-8/h3-7H,2H2,1H3;1-5H,6-7H2,(H,10,11)
InChIKeyAVSNGNDIVNYPMX-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.71
Rot. Bonds5

About phenyl propanoate;3-phenylpropanoic acid

phenyl propanoate;3-phenylpropanoic acid (PubChem CID 157245638) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is phenyl propanoate;3-phenylpropanoic acid.

Molecular Properties

Compound Namephenyl propanoate;3-phenylpropanoic acid
PubChem CID157245638
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namephenyl propanoate;3-phenylpropanoic acid
SMILESCCC(=O)Oc1ccccc1.O=C(O)CCc1ccccc1
InChIInChI=1S/2C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8;10-9(11)7-6-8-4-2-1-3-5-8/h3-7H,2H2,1H3;1-5H,6-7H2,(H,10,11)
InChIKeyAVSNGNDIVNYPMX-UHFFFAOYSA-N
XLogP3.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl propanoate
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CID 161494205
CID 161494205
CID 70464798
CID 70464798
phenyl butanoate;phenyl propanoate
CID 139490117
acetamide;phenyl propanoate
CID 175120271
propanoyl 3-phenylpropanoate
CID 19437711
butanoic acid;phenyl 2-phenylacetate
CID 68544995
lanthanum;3-phenylpropanoic acid
CID 174887955
oxamic acid;3-[4-(2-phenylacetyl)oxyphenyl]propanoic acid
CID 143975054
phenyl 5-phenylpentanoate
CID 10944973
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097

Frequently Asked Questions

What is the IUPAC name of phenyl propanoate;3-phenylpropanoic acid?
The IUPAC name of phenyl propanoate;3-phenylpropanoic acid (CID 157245638) is phenyl propanoate;3-phenylpropanoic acid.
What is the SMILES notation for phenyl propanoate;3-phenylpropanoic acid?
The canonical SMILES for phenyl propanoate;3-phenylpropanoic acid is CCC(=O)Oc1ccccc1.O=C(O)CCc1ccccc1.
What is the InChIKey of phenyl propanoate;3-phenylpropanoic acid?
The InChIKey is AVSNGNDIVNYPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8;10-9(11)7-6-8-4-2-1-3-5-8/h3-7H,2H2,1H3;1-5H,6-7H2,(H,10,11).
What are the key properties of phenyl propanoate;3-phenylpropanoic acid?
phenyl propanoate;3-phenylpropanoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl propanoate;3-phenylpropanoic acid is sourced from PubChem (CID 157245638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).