ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate

C14H16O4 — CID 151942297

IUPACethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O4/c1-3-16-14(15)7-10(2)6-11-4-5-12-13(8-11)18-9-17-12/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyTUXWVJATXDPBCQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.47
Rot. Bonds4

About ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate

ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate (PubChem CID 151942297) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
PubChem CID151942297
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O4/c1-3-16-14(15)7-10(2)6-11-4-5-12-13(8-11)18-9-17-12/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyTUXWVJATXDPBCQ-UHFFFAOYSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate
CID 67938405
[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate
CID 74381359
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042
[4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate
CID 175924370
ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 174453233
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate (CID 151942297) is ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate is CCOC(=O)C=C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate?
The InChIKey is TUXWVJATXDPBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-16-14(15)7-10(2)6-11-4-5-12-13(8-11)18-9-17-12/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate?
ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate is sourced from PubChem (CID 151942297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).