3-(4-butanoyloxyphenyl)pent-2-enoic acid

C15H18O4 — CID 70347835

IUPAC3-(4-butanoyloxyphenyl)pent-2-enoic acid
SMILESCCCC(=O)Oc1ccc(C(=CC(=O)O)CC)cc1
InChIInChI=1S/C15H18O4/c1-3-5-15(18)19-13-8-6-12(7-9-13)11(4-2)10-14(16)17/h6-10H,3-5H2,1-2H3,(H,16,17)
InChIKeyVQVBEISRQFNVSR-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.27
Rot. Bonds6

About 3-(4-butanoyloxyphenyl)pent-2-enoic acid

3-(4-butanoyloxyphenyl)pent-2-enoic acid (PubChem CID 70347835) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(4-butanoyloxyphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name3-(4-butanoyloxyphenyl)pent-2-enoic acid
PubChem CID70347835
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-(4-butanoyloxyphenyl)pent-2-enoic acid
SMILESCCCC(=O)Oc1ccc(C(=CC(=O)O)CC)cc1
InChIInChI=1S/C15H18O4/c1-3-5-15(18)19-13-8-6-12(7-9-13)11(4-2)10-14(16)17/h6-10H,3-5H2,1-2H3,(H,16,17)
InChIKeyVQVBEISRQFNVSR-UHFFFAOYSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-butanoyloxy-3-propoxyphenyl)pent-2-enoic acid
CID 70409104
4-[(E)-1-carboxybut-1-en-2-yl]benzoic acid
CID 83959454
phenyl butanoate
CID 20354
phenyl butanoate;phenyl propanoate
CID 139490117
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
4-pentanoyloxybenzoic acid
CID 22756882
carbonochloridic acid;phenyl butanoate
CID 174739979
(E)-3-(4-aminophenyl)hex-2-enoic acid
CID 112721870
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
CID 70572343
(E)-3-(4-propylphenyl)hex-2-enoic acid
CID 93185097

Frequently Asked Questions

What is the IUPAC name of 3-(4-butanoyloxyphenyl)pent-2-enoic acid?
The IUPAC name of 3-(4-butanoyloxyphenyl)pent-2-enoic acid (CID 70347835) is 3-(4-butanoyloxyphenyl)pent-2-enoic acid.
What is the SMILES notation for 3-(4-butanoyloxyphenyl)pent-2-enoic acid?
The canonical SMILES for 3-(4-butanoyloxyphenyl)pent-2-enoic acid is CCCC(=O)Oc1ccc(C(=CC(=O)O)CC)cc1.
What is the InChIKey of 3-(4-butanoyloxyphenyl)pent-2-enoic acid?
The InChIKey is VQVBEISRQFNVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-5-15(18)19-13-8-6-12(7-9-13)11(4-2)10-14(16)17/h6-10H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-butanoyloxyphenyl)pent-2-enoic acid?
3-(4-butanoyloxyphenyl)pent-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butanoyloxyphenyl)pent-2-enoic acid is sourced from PubChem (CID 70347835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).