pentanoic acid;3-phenylprop-2-enoic acid

C14H18O4 — CID 130331806

IUPACpentanoic acid;3-phenylprop-2-enoic acid
SMILESCCCCC(=O)O.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C5H10O2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-3-4-5(6)7/h1-7H,(H,10,11);2-4H2,1H3,(H,6,7)
InChIKeySVTOPGKBSOBNMA-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.05
Rot. Bonds5

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

pentanoic acid;3-phenylprop-2-enoic acid (PubChem CID 130331806) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is pentanoic acid;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Namepentanoic acid;3-phenylprop-2-enoic acid
PubChem CID130331806
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namepentanoic acid;3-phenylprop-2-enoic acid
SMILESCCCCC(=O)O.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C5H10O2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-3-4-5(6)7/h1-7H,(H,10,11);2-4H2,1H3,(H,6,7)
InChIKeySVTOPGKBSOBNMA-UHFFFAOYSA-N
XLogP3.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.05
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

ethanol;3-phenylprop-2-enoic acid
CID 158830805
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892
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
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
1-phenylundec-1-en-3-one
CID 3805572

Frequently Asked Questions

What is the IUPAC name of pentanoic acid;3-phenylprop-2-enoic acid?
The IUPAC name of pentanoic acid;3-phenylprop-2-enoic acid (CID 130331806) is pentanoic acid;3-phenylprop-2-enoic acid.
What is the SMILES notation for pentanoic acid;3-phenylprop-2-enoic acid?
The canonical SMILES for pentanoic acid;3-phenylprop-2-enoic acid is CCCCC(=O)O.O=C(O)C=Cc1ccccc1.
What is the InChIKey of pentanoic acid;3-phenylprop-2-enoic acid?
The InChIKey is SVTOPGKBSOBNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C5H10O2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-3-4-5(6)7/h1-7H,(H,10,11);2-4H2,1H3,(H,6,7).
What are the key properties of pentanoic acid;3-phenylprop-2-enoic acid?
pentanoic acid;3-phenylprop-2-enoic acid has a molecular weight of 250.29 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoic acid;3-phenylprop-2-enoic acid is sourced from PubChem (CID 130331806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).