(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid

C20H14O8 — CID 11090237

IUPAC(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
SMILESO=C(O)C(=C/c1ccc2c(c1)OCO2)/C(=C\c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C20H14O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-8H,9-10H2,(H,21,22)(H,23,24)/b13-5+,14-6+
InChIKeyBFGVJWYCQSEQET-ACFHMISVSA-N
MW382.32 g/mol
LogP2.78
Rot. Bonds5

About (2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid

(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid (PubChem CID 11090237) has the molecular formula C20H14O8 and a molecular weight of 382.32 g/mol. Its IUPAC name is (2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid.

Molecular Properties

Compound Name(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
PubChem CID11090237
Molecular FormulaC20H14O8
Molecular Weight382.32 g/mol
Exact Mass382.07
IUPAC Name(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
SMILESO=C(O)C(=C/c1ccc2c(c1)OCO2)/C(=C\c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C20H14O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-8H,9-10H2,(H,21,22)(H,23,24)/b13-5+,14-6+
InChIKeyBFGVJWYCQSEQET-ACFHMISVSA-N
XLogP2.78
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
CID 4675600
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one
CID 11956725

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid?
The IUPAC name of (2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid (CID 11090237) is (2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid.
What is the SMILES notation for (2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid?
The canonical SMILES for (2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid is O=C(O)C(=C/c1ccc2c(c1)OCO2)/C(=C\c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid?
The InChIKey is BFGVJWYCQSEQET-ACFHMISVSA-N. The full InChI is InChI=1S/C20H14O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-8H,9-10H2,(H,21,22)(H,23,24)/b13-5+,14-6+.
What are the key properties of (2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid?
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid has a molecular weight of 382.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid is sourced from PubChem (CID 11090237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).