4-(1,3-benzodioxol-5-yl)but-3-ynoic acid

C11H8O4 — CID 83700882

IUPAC4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
SMILESO=C(O)CC#Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H8O4/c12-11(13)3-1-2-8-4-5-9-10(6-8)15-7-14-9/h4-6H,3,7H2,(H,12,13)
InChIKeyXJIVVAGYTCSGOF-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.24
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)but-3-ynoic acid

4-(1,3-benzodioxol-5-yl)but-3-ynoic acid (PubChem CID 83700882) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)but-3-ynoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
PubChem CID83700882
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
SMILESO=C(O)CC#Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H8O4/c12-11(13)3-1-2-8-4-5-9-10(6-8)15-7-14-9/h4-6H,3,7H2,(H,12,13)
InChIKeyXJIVVAGYTCSGOF-UHFFFAOYSA-N
XLogP1.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
CID 11137646
5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
CID 170467885
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
4-naphthalen-2-ylbut-3-ynoic acid
CID 162688593
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)but-3-ynoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)but-3-ynoic acid (CID 83700882) is 4-(1,3-benzodioxol-5-yl)but-3-ynoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)but-3-ynoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)but-3-ynoic acid is O=C(O)CC#Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)but-3-ynoic acid?
The InChIKey is XJIVVAGYTCSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c12-11(13)3-1-2-8-4-5-9-10(6-8)15-7-14-9/h4-6H,3,7H2,(H,12,13).
What are the key properties of 4-(1,3-benzodioxol-5-yl)but-3-ynoic acid?
4-(1,3-benzodioxol-5-yl)but-3-ynoic acid has a molecular weight of 204.18 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)but-3-ynoic acid is sourced from PubChem (CID 83700882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).