methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate

C15H18O5 — CID 77100582

IUPACmethyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOCc1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C15H18O5/c1-3-12(15(16)17-2)6-7-18-9-11-4-5-13-14(8-11)20-10-19-13/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeyATWAKDSUSGUHMQ-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.44
Rot. Bonds6

About methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate

methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate (PubChem CID 77100582) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate
PubChem CID77100582
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOCc1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C15H18O5/c1-3-12(15(16)17-2)6-7-18-9-11-4-5-13-14(8-11)20-10-19-13/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeyATWAKDSUSGUHMQ-UHFFFAOYSA-N
XLogP2.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid
CID 77074985
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
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029
5-(2-methoxyethoxymethoxymethyl)-1,3-benzodioxole
CID 13257944
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
methyl 4-ethoxy-2-ethylbut-2-enoate
CID 77100412
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
CID 83038249
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate (CID 77100582) is methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate is CCC(=CCOCc1ccc2c(c1)OCO2)C(=O)OC.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate?
The InChIKey is ATWAKDSUSGUHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-12(15(16)17-2)6-7-18-9-11-4-5-13-14(8-11)20-10-19-13/h4-6,8H,3,7,9-10H2,1-2H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate?
methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate has a molecular weight of 278.30 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate is sourced from PubChem (CID 77100582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).