(2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid

C12H14O4 — CID 141155384

IUPAC(2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid
SMILESC/C=C/C=C(C(=O)O)/C(=C\C=C\C)C(=O)O
InChIInChI=1S/C12H14O4/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2/h3-8H,1-2H3,(H,13,14)(H,15,16)/b5-3+,6-4+,9-7-,10-8+
InChIKeyCXSVMWRDYUNUKQ-SPECWTKASA-N
MW222.24 g/mol
LogP2.16
Rot. Bonds5

About (2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid

(2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid (PubChem CID 141155384) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid.

Molecular Properties

Compound Name(2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid
PubChem CID141155384
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid
SMILESC/C=C/C=C(C(=O)O)/C(=C\C=C\C)C(=O)O
InChIInChI=1S/C12H14O4/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2/h3-8H,1-2H3,(H,13,14)(H,15,16)/b5-3+,6-4+,9-7-,10-8+
InChIKeyCXSVMWRDYUNUKQ-SPECWTKASA-N
XLogP2.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-but-2-enylidenepropanedioic acid
CID 54310127
2-chlorohexa-2,4-dienoic acid
CID 54548904
(2Z,4E)-2-chlorohexa-2,4-dienoic acid
CID 14647350
2-ethylidenepropanedioic acid
CID 15930801
(2Z,4E)-2-trimethylsilylhexa-2,4-dienoic acid
CID 21160716
(2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid
CID 143290009
(2E)-2-[(E)-but-2-enylidene]butanedioic acid
CID 87666227
(2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid
CID 139383119
(2E,4E,6E,8Z)-4-ethylidene-3-hydroxy-6-[(Z)-prop-1-enyl]deca-2,6,8-trien-5-one
CID 142047884
(2E,4Z)-N-methyl-2-[(2E)-1-oxopenta-2,4-dien-2-yl]hexa-2,4-dienamide
CID 143603280
(2E,4Z)-N,2-bis(prop-1-en-2-yl)hexa-2,4-dienamide
CID 142187285
acetic acid;(E)-but-2-enal
CID 174970374

Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid?
The IUPAC name of (2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid (CID 141155384) is (2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid.
What is the SMILES notation for (2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid?
The canonical SMILES for (2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid is C/C=C/C=C(C(=O)O)/C(=C\C=C\C)C(=O)O.
What is the InChIKey of (2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid?
The InChIKey is CXSVMWRDYUNUKQ-SPECWTKASA-N. The full InChI is InChI=1S/C12H14O4/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2/h3-8H,1-2H3,(H,13,14)(H,15,16)/b5-3+,6-4+,9-7-,10-8+.
What are the key properties of (2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid?
(2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid has a molecular weight of 222.24 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid is sourced from PubChem (CID 141155384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).