methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate

C21H18O6 — CID 11035923

IUPACmethyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate
SMILESC=C(Cc1ccc2c(c1)OCO2)/C(=C/c1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C21H18O6/c1-13(7-14-3-5-17-19(9-14)26-11-24-17)16(21(22)23-2)8-15-4-6-18-20(10-15)27-12-25-18/h3-6,8-10H,1,7,11-12H2,2H3/b16-8-
InChIKeyUFPXOVCLQDLOSS-PXNMLYILSA-N
MW366.37 g/mol
LogP3.50
Rot. Bonds5

About methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate

methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate (PubChem CID 11035923) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate.

Molecular Properties

Compound Namemethyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate
PubChem CID11035923
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Namemethyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate
SMILESC=C(Cc1ccc2c(c1)OCO2)/C(=C/c1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C21H18O6/c1-13(7-14-3-5-17-19(9-14)26-11-24-17)16(21(22)23-2)8-15-4-6-18-20(10-15)27-12-25-18/h3-6,8-10H,1,7,11-12H2,2H3/b16-8-
InChIKeyUFPXOVCLQDLOSS-PXNMLYILSA-N
XLogP3.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102471158
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
CID 4118668
methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate
CID 77100582
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate?
The IUPAC name of methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate (CID 11035923) is methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate.
What is the SMILES notation for methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate?
The canonical SMILES for methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate is C=C(Cc1ccc2c(c1)OCO2)/C(=C/c1ccc2c(c1)OCO2)C(=O)OC.
What is the InChIKey of methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate?
The InChIKey is UFPXOVCLQDLOSS-PXNMLYILSA-N. The full InChI is InChI=1S/C21H18O6/c1-13(7-14-3-5-17-19(9-14)26-11-24-17)16(21(22)23-2)8-15-4-6-18-20(10-15)27-12-25-18/h3-6,8-10H,1,7,11-12H2,2H3/b16-8-.
What are the key properties of methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate?
methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate has a molecular weight of 366.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate is sourced from PubChem (CID 11035923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).