(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid

C13H14O3 — CID 62344099

IUPAC(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccc2c(c1)CCC2
InChIInChI=1S/C13H14O3/c14-13(15)5-2-8-16-12-7-6-10-3-1-4-11(10)9-12/h2,5-7,9H,1,3-4,8H2,(H,14,15)/b5-2+
InChIKeyWZPKLKAJOPXXMZ-GORDUTHDSA-N
MW218.25 g/mol
LogP2.19
Rot. Bonds4

About (E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid

(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid (PubChem CID 62344099) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid
PubChem CID62344099
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccc2c(c1)CCC2
InChIInChI=1S/C13H14O3/c14-13(15)5-2-8-16-12-7-6-10-3-1-4-11(10)9-12/h2,5-7,9H,1,3-4,8H2,(H,14,15)/b5-2+
InChIKeyWZPKLKAJOPXXMZ-GORDUTHDSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
CID 55236131
(E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid
CID 62343893
3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918920
(E)-4-(3-fluorophenoxy)but-2-enoic acid
CID 62342887
methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
1-(2,3-dihydro-1H-inden-5-yloxy)butan-2-one
CID 62038923
2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid
CID 112509249
5-(2,3-dihydro-1H-inden-5-yloxy)pentan-2-one
CID 43793468
3-(2,3-dihydro-1H-inden-5-yloxy)-2-ethoxypropanoic acid
CID 63072782
4-dibenzofuran-2-yloxybut-2-enoic acid
CID 76940836
(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 115493793
4-(3-cyanophenoxy)but-2-enoic acid
CID 76940598

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid?
The IUPAC name of (E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid (CID 62344099) is (E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid is O=C(O)/C=C/COc1ccc2c(c1)CCC2.
What is the InChIKey of (E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid?
The InChIKey is WZPKLKAJOPXXMZ-GORDUTHDSA-N. The full InChI is InChI=1S/C13H14O3/c14-13(15)5-2-8-16-12-7-6-10-3-1-4-11(10)9-12/h2,5-7,9H,1,3-4,8H2,(H,14,15)/b5-2+.
What are the key properties of (E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid?
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid is sourced from PubChem (CID 62344099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).