4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid

C13H14O5 — CID 77074985

IUPAC4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid
SMILESCC(=CCOCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H14O5/c1-9(13(14)15)4-5-16-7-10-2-3-11-12(6-10)18-8-17-11/h2-4,6H,5,7-8H2,1H3,(H,14,15)
InChIKeyVYFFNDPWXZRQNH-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.96
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid

4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid (PubChem CID 77074985) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid
PubChem CID77074985
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid
SMILESCC(=CCOCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H14O5/c1-9(13(14)15)4-5-16-7-10-2-3-11-12(6-10)18-8-17-11/h2-4,6H,5,7-8H2,1H3,(H,14,15)
InChIKeyVYFFNDPWXZRQNH-UHFFFAOYSA-N
XLogP1.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate
CID 77100582
(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid
CID 82827868
(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid
CID 148609820
1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
CID 62043610
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116
5-(2-methoxyethoxymethoxymethyl)-1,3-benzodioxole
CID 13257944
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
CID 131871962

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid (CID 77074985) is 4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid is CC(=CCOCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid?
The InChIKey is VYFFNDPWXZRQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-9(13(14)15)4-5-16-7-10-2-3-11-12(6-10)18-8-17-11/h2-4,6H,5,7-8H2,1H3,(H,14,15).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid?
4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).