(E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid

C15H16O5 — CID 114472911

IUPAC(E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
SMILESC=C(C)CCOc1cc2c(cc1/C=C/C(=O)O)OCO2
InChIInChI=1S/C15H16O5/c1-10(2)5-6-18-12-8-14-13(19-9-20-14)7-11(12)3-4-15(16)17/h3-4,7-8H,1,5-6,9H2,2H3,(H,16,17)/b4-3+
InChIKeyBAKALVQPONJFGN-ONEGZZNKSA-N
MW276.29 g/mol
LogP2.86
Rot. Bonds6

About (E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid

(E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid (PubChem CID 114472911) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
PubChem CID114472911
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
SMILESC=C(C)CCOc1cc2c(cc1/C=C/C(=O)O)OCO2
InChIInChI=1S/C15H16O5/c1-10(2)5-6-18-12-8-14-13(19-9-20-14)7-11(12)3-4-15(16)17/h3-4,7-8H,1,5-6,9H2,2H3,(H,16,17)/b4-3+
InChIKeyBAKALVQPONJFGN-ONEGZZNKSA-N
XLogP2.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 77013961
3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 76939182
(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 55012867
2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 77055260
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699638
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid (CID 114472911) is (E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid is C=C(C)CCOc1cc2c(cc1/C=C/C(=O)O)OCO2.
What is the InChIKey of (E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The InChIKey is BAKALVQPONJFGN-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H16O5/c1-10(2)5-6-18-12-8-14-13(19-9-20-14)7-11(12)3-4-15(16)17/h3-4,7-8H,1,5-6,9H2,2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
(E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 114472911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).