methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate

C18H14O6 — CID 102253518

IUPACmethyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(cc1-c1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C18H14O6/c1-20-18(19)5-3-12-7-16-17(24-10-23-16)8-13(12)11-2-4-14-15(6-11)22-9-21-14/h2-8H,9-10H2,1H3/b5-3+
InChIKeyBMIIHEWNKCRMEQ-HWKANZROSA-N
MW326.30 g/mol
LogP3.00
Rot. Bonds3

About methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate

methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate (PubChem CID 102253518) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate
PubChem CID102253518
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Namemethyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(cc1-c1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C18H14O6/c1-20-18(19)5-3-12-7-16-17(24-10-23-16)8-13(12)11-2-4-14-15(6-11)22-9-21-14/h2-8H,9-10H2,1H3/b5-3+
InChIKeyBMIIHEWNKCRMEQ-HWKANZROSA-N
XLogP3.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
CID 71605511
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
CID 110447239
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 10874384
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
(E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid
CID 155202443
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate (CID 102253518) is methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate is COC(=O)/C=C/c1cc2c(cc1-c1ccc3c(c1)OCO3)OCO2.
What is the InChIKey of methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate?
The InChIKey is BMIIHEWNKCRMEQ-HWKANZROSA-N. The full InChI is InChI=1S/C18H14O6/c1-20-18(19)5-3-12-7-16-17(24-10-23-16)8-13(12)11-2-4-14-15(6-11)22-9-21-14/h2-8H,9-10H2,1H3/b5-3+.
What are the key properties of methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate?
methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate has a molecular weight of 326.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate is sourced from PubChem (CID 102253518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).