3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid

C14H12O5 — CID 76939182

IUPAC3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
SMILESCC#CCOc1cc2c(cc1C=CC(=O)O)OCO2
InChIInChI=1S/C14H12O5/c1-2-3-6-17-11-8-13-12(18-9-19-13)7-10(11)4-5-14(15)16/h4-5,7-8H,6,9H2,1H3,(H,15,16)
InChIKeyNARCCHAUQZGROL-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.92
Rot. Bonds4

About 3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid

3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid (PubChem CID 76939182) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
PubChem CID76939182
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
SMILESCC#CCOc1cc2c(cc1C=CC(=O)O)OCO2
InChIInChI=1S/C14H12O5/c1-2-3-6-17-11-8-13-12(18-9-19-13)7-10(11)4-5-14(15)16/h4-5,7-8H,6,9H2,1H3,(H,15,16)
InChIKeyNARCCHAUQZGROL-UHFFFAOYSA-N
XLogP1.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 55012867
3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 77013961
(E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 114472911
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
CID 76939169
2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 77055260
(E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid
CID 58121338
(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
CID 107692324
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
3-(2-but-2-ynoxy-3,5-dichlorophenyl)prop-2-enoic acid
CID 76939175
N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 62311524
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
CID 104808445
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112

Frequently Asked Questions

What is the IUPAC name of 3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid (CID 76939182) is 3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid is CC#CCOc1cc2c(cc1C=CC(=O)O)OCO2.
What is the InChIKey of 3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid?
The InChIKey is NARCCHAUQZGROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-2-3-6-17-11-8-13-12(18-9-19-13)7-10(11)4-5-14(15)16/h4-5,7-8H,6,9H2,1H3,(H,15,16).
What are the key properties of 3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid?
3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid has a molecular weight of 260.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 76939182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).