3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid

C13H14O3 — CID 129322720

IUPAC3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid
SMILESC/C=C\C(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H14O3/c1-2-3-12(14)11-7-4-10(5-8-11)6-9-13(15)16/h2-5,7-8H,6,9H2,1H3,(H,15,16)/b3-2-
InChIKeyWSCATBITCMNDSU-IHWYPQMZSA-N
MW218.25 g/mol
LogP2.46
Rot. Bonds5

About 3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid

3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid (PubChem CID 129322720) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid
PubChem CID129322720
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid
SMILESC/C=C\C(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H14O3/c1-2-3-12(14)11-7-4-10(5-8-11)6-9-13(15)16/h2-5,7-8H,6,9H2,1H3,(H,15,16)/b3-2-
InChIKeyWSCATBITCMNDSU-IHWYPQMZSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-pent-2-en-3-ylphenyl)propanoic acid
CID 68735558
3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
CID 167258997
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
3-[4-(3-methylbutanoyl)phenyl]propanoic acid
CID 94686145
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
(Z)-2-[4-(2-carboxyethyl)phenyl]-2-hydroxyethenediazonium
CID 54601213
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
4-(2-carboxyethyl)phenolate
CID 101364536
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
1-[4-(diethylamino)phenyl]but-2-en-1-one
CID 162367045

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid (CID 129322720) is 3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid is C/C=C\C(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid?
The InChIKey is WSCATBITCMNDSU-IHWYPQMZSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-3-12(14)11-7-4-10(5-8-11)6-9-13(15)16/h2-5,7-8H,6,9H2,1H3,(H,15,16)/b3-2-.
What are the key properties of 3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid?
3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid is sourced from PubChem (CID 129322720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).