2-[(3-butanoyloxyphenyl)methylidene]butanoic acid

C15H18O4 — CID 54201876

IUPAC2-[(3-butanoyloxyphenyl)methylidene]butanoic acid
SMILESCCCC(=O)Oc1cccc(C=C(CC)C(=O)O)c1
InChIInChI=1S/C15H18O4/c1-3-6-14(16)19-13-8-5-7-11(10-13)9-12(4-2)15(17)18/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyPPVBATUJIOGJMW-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.27
Rot. Bonds6

About 2-[(3-butanoyloxyphenyl)methylidene]butanoic acid

2-[(3-butanoyloxyphenyl)methylidene]butanoic acid (PubChem CID 54201876) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(3-butanoyloxyphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name2-[(3-butanoyloxyphenyl)methylidene]butanoic acid
PubChem CID54201876
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-[(3-butanoyloxyphenyl)methylidene]butanoic acid
SMILESCCCC(=O)Oc1cccc(C=C(CC)C(=O)O)c1
InChIInChI=1S/C15H18O4/c1-3-6-14(16)19-13-8-5-7-11(10-13)9-12(4-2)15(17)18/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyPPVBATUJIOGJMW-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

phenyl butanoate
CID 20354
(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191
phenyl butanoate;phenyl propanoate
CID 139490117
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
(3-iodophenyl) butanoate
CID 613173
2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride
CID 142760496
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
[2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate
CID 5376076
azane;N,N-dimethylmethanamine;formic acid;phenyl butanoate
CID 174766179
carbonochloridic acid;phenyl butanoate
CID 174739979
3-pentanoyloxybenzoic acid
CID 54854776

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butanoyloxyphenyl)methylidene]butanoic acid?
The IUPAC name of 2-[(3-butanoyloxyphenyl)methylidene]butanoic acid (CID 54201876) is 2-[(3-butanoyloxyphenyl)methylidene]butanoic acid.
What is the SMILES notation for 2-[(3-butanoyloxyphenyl)methylidene]butanoic acid?
The canonical SMILES for 2-[(3-butanoyloxyphenyl)methylidene]butanoic acid is CCCC(=O)Oc1cccc(C=C(CC)C(=O)O)c1.
What is the InChIKey of 2-[(3-butanoyloxyphenyl)methylidene]butanoic acid?
The InChIKey is PPVBATUJIOGJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-6-14(16)19-13-8-5-7-11(10-13)9-12(4-2)15(17)18/h5,7-10H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-butanoyloxyphenyl)methylidene]butanoic acid?
2-[(3-butanoyloxyphenyl)methylidene]butanoic 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 2-[(3-butanoyloxyphenyl)methylidene]butanoic acid is sourced from PubChem (CID 54201876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).