(E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid

C14H14O4 — CID 164899368

IUPAC(E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)COC21CCOC1
InChIInChI=1S/C14H14O4/c15-13(16)4-2-10-1-3-12-11(7-10)8-18-14(12)5-6-17-9-14/h1-4,7H,5-6,8-9H2,(H,15,16)/b4-2+
InChIKeyCVJSBDVFTRUUOC-DUXPYHPUSA-N
MW246.26 g/mol
LogP1.93
Rot. Bonds2

About (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid

(E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid (PubChem CID 164899368) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid
PubChem CID164899368
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)COC21CCOC1
InChIInChI=1S/C14H14O4/c15-13(16)4-2-10-1-3-12-11(7-10)8-18-14(12)5-6-17-9-14/h1-4,7H,5-6,8-9H2,(H,15,16)/b4-2+
InChIKeyCVJSBDVFTRUUOC-DUXPYHPUSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid
CID 68907532
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
CID 169460589
2-chlorospiro[5H-furo[3,4-b]pyridine-7,3'-oxolane]
CID 162728885
3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 61433056
3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76904042
7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 70302477
5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid
CID 86034884
(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid
CID 20776880
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77058623

Frequently Asked Questions

What is the IUPAC name of (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid?
The IUPAC name of (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid (CID 164899368) is (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)COC21CCOC1.
What is the InChIKey of (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid?
The InChIKey is CVJSBDVFTRUUOC-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H14O4/c15-13(16)4-2-10-1-3-12-11(7-10)8-18-14(12)5-6-17-9-14/h1-4,7H,5-6,8-9H2,(H,15,16)/b4-2+.
What are the key properties of (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid?
(E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylprop-2-enoic acid is sourced from PubChem (CID 164899368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).