3-but-2-enoyloxyphthalic acid

C12H10O6 — CID 141345984

IUPAC3-but-2-enoyloxyphthalic acid
SMILESCC=CC(=O)Oc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H10O6/c1-2-4-9(13)18-8-6-3-5-7(11(14)15)10(8)12(16)17/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyBXOSZPKZECVHMN-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.56
Rot. Bonds4

About 3-but-2-enoyloxyphthalic acid

3-but-2-enoyloxyphthalic acid (PubChem CID 141345984) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is 3-but-2-enoyloxyphthalic acid.

Molecular Properties

Compound Name3-but-2-enoyloxyphthalic acid
PubChem CID141345984
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name3-but-2-enoyloxyphthalic acid
SMILESCC=CC(=O)Oc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H10O6/c1-2-4-9(13)18-8-6-3-5-7(11(14)15)10(8)12(16)17/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyBXOSZPKZECVHMN-UHFFFAOYSA-N
XLogP1.56
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-but-2-enoyloxyphthalic acid?
The IUPAC name of 3-but-2-enoyloxyphthalic acid (CID 141345984) is 3-but-2-enoyloxyphthalic acid.
What is the SMILES notation for 3-but-2-enoyloxyphthalic acid?
The canonical SMILES for 3-but-2-enoyloxyphthalic acid is CC=CC(=O)Oc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-but-2-enoyloxyphthalic acid?
The InChIKey is BXOSZPKZECVHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-2-4-9(13)18-8-6-3-5-7(11(14)15)10(8)12(16)17/h2-6H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-but-2-enoyloxyphthalic acid?
3-but-2-enoyloxyphthalic acid has a molecular weight of 250.21 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoyloxyphthalic acid is sourced from PubChem (CID 141345984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).