(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid

C10H8O4 — CID 45053203

IUPAC(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cccc2c1OCO2
InChIInChI=1S/C10H8O4/c11-9(12)5-4-7-2-1-3-8-10(7)14-6-13-8/h1-5H,6H2,(H,11,12)/b5-4-
InChIKeyNWSIULATLGKZGF-PLNGDYQASA-N
MW192.17 g/mol
LogP1.51
Rot. Bonds2

About (Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid

(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid (PubChem CID 45053203) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
PubChem CID45053203
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cccc2c1OCO2
InChIInChI=1S/C10H8O4/c11-9(12)5-4-7-2-1-3-8-10(7)14-6-13-8/h1-5H,6H2,(H,11,12)/b5-4-
InChIKeyNWSIULATLGKZGF-PLNGDYQASA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665
3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942
4-(1,3-benzodioxol-4-yl)but-3-en-2-one
CID 54504381
(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
CID 15940935
4-[(Z)-prop-1-enyl]-1,3-benzodioxole
CID 89214713
4-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 102486201
(E)-3-[5-[(E)-2-carboxyethenyl]-2,3-dihydro-1,4-benzodioxin-8-yl]prop-2-enoic acid
CID 10707578
(E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one
CID 166431351
N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine
CID 142918117
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 170876951
3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide
CID 47301808
3-(2-bromo-3-formylphenyl)prop-2-enoic acid
CID 169461159

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid (CID 45053203) is (Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid is O=C(O)/C=C\c1cccc2c1OCO2.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid?
The InChIKey is NWSIULATLGKZGF-PLNGDYQASA-N. The full InChI is InChI=1S/C10H8O4/c11-9(12)5-4-7-2-1-3-8-10(7)14-6-13-8/h1-5H,6H2,(H,11,12)/b5-4-.
What are the key properties of (Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid?
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid has a molecular weight of 192.17 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 45053203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).