2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid

C14H12O5 — CID 18974183

IUPAC2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1(CC)OC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O5/c1-3-14(8(2)12(16)17)11(15)9-6-4-5-7-10(9)13(18)19-14/h4-7H,2-3H2,1H3,(H,16,17)
InChIKeyXURRXXXWTVUCDT-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.83
Rot. Bonds3

About 2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid

2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid (PubChem CID 18974183) has the molecular formula C14H12O5 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid
PubChem CID18974183
Molecular FormulaC14H12O5
Molecular Weight260.24 g/mol
Exact Mass260.07
IUPAC Name2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1(CC)OC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O5/c1-3-14(8(2)12(16)17)11(15)9-6-4-5-7-10(9)13(18)19-14/h4-7H,2-3H2,1H3,(H,16,17)
InChIKeyXURRXXXWTVUCDT-UHFFFAOYSA-N
XLogP1.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid?
The IUPAC name of 2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid (CID 18974183) is 2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid is C=C(C(=O)O)C1(CC)OC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid?
The InChIKey is XURRXXXWTVUCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-3-14(8(2)12(16)17)11(15)9-6-4-5-7-10(9)13(18)19-14/h4-7H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid?
2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid has a molecular weight of 260.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 18974183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).