3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid

C16H18O6 — CID 67165161

IUPAC3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid
SMILESCC1Oc2ccc(C=C(C(=O)O)C(=O)OC(C)(C)C)cc2O1
InChIInChI=1S/C16H18O6/c1-9-20-12-6-5-10(8-13(12)21-9)7-11(14(17)18)15(19)22-16(2,3)4/h5-9H,1-4H3,(H,17,18)
InChIKeyWELSZMMKYJLBJO-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.61
Rot. Bonds3

About 3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid

3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid (PubChem CID 67165161) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid
PubChem CID67165161
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid
SMILESCC1Oc2ccc(C=C(C(=O)O)C(=O)OC(C)(C)C)cc2O1
InChIInChI=1S/C16H18O6/c1-9-20-12-6-5-10(8-13(12)21-9)7-11(14(17)18)15(19)22-16(2,3)4/h5-9H,1-4H3,(H,17,18)
InChIKeyWELSZMMKYJLBJO-UHFFFAOYSA-N
XLogP2.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid?
The IUPAC name of 3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid (CID 67165161) is 3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid.
What is the SMILES notation for 3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid?
The canonical SMILES for 3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid is CC1Oc2ccc(C=C(C(=O)O)C(=O)OC(C)(C)C)cc2O1.
What is the InChIKey of 3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid?
The InChIKey is WELSZMMKYJLBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-9-20-12-6-5-10(8-13(12)21-9)7-11(14(17)18)15(19)22-16(2,3)4/h5-9H,1-4H3,(H,17,18).
What are the key properties of 3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid?
3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid has a molecular weight of 306.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid is sourced from PubChem (CID 67165161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).