3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid

C12H12O4 — CID 174180007

IUPAC3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid
SMILESC/C=C/C(=O)Oc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H12O4/c1-3-4-11(13)16-10-7-9(12(14)15)6-5-8(10)2/h3-7H,1-2H3,(H,14,15)/b4-3+
InChIKeyMJRFVEGJXLFUJB-ONEGZZNKSA-N
MW220.22 g/mol
LogP2.17
Rot. Bonds3

About 3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid

3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid (PubChem CID 174180007) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid
PubChem CID174180007
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid
SMILESC/C=C/C(=O)Oc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H12O4/c1-3-4-11(13)16-10-7-9(12(14)15)6-5-8(10)2/h3-7H,1-2H3,(H,14,15)/b4-3+
InChIKeyMJRFVEGJXLFUJB-ONEGZZNKSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid?
The IUPAC name of 3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid (CID 174180007) is 3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid.
What is the SMILES notation for 3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid?
The canonical SMILES for 3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid is C/C=C/C(=O)Oc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid?
The InChIKey is MJRFVEGJXLFUJB-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12O4/c1-3-4-11(13)16-10-7-9(12(14)15)6-5-8(10)2/h3-7H,1-2H3,(H,14,15)/b4-3+.
What are the key properties of 3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid?
3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid has a molecular weight of 220.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid is sourced from PubChem (CID 174180007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).