(2E)-2-[(E)-but-2-enylidene]butanedioic acid

C8H10O4 — CID 87666227

IUPAC(2E)-2-[(E)-but-2-enylidene]butanedioic acid
SMILESC/C=C/C=C(\CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O4/c1-2-3-4-6(8(11)12)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)(H,11,12)/b3-2+,6-4+
InChIKeyHZMJCARIEJFXMO-WJPDYIDTSA-N
MW170.16 g/mol
LogP1.05
Rot. Bonds4

About (2E)-2-[(E)-but-2-enylidene]butanedioic acid

(2E)-2-[(E)-but-2-enylidene]butanedioic acid (PubChem CID 87666227) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (2E)-2-[(E)-but-2-enylidene]butanedioic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-but-2-enylidene]butanedioic acid
PubChem CID87666227
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(2E)-2-[(E)-but-2-enylidene]butanedioic acid
SMILESC/C=C/C=C(\CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O4/c1-2-3-4-6(8(11)12)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)(H,11,12)/b3-2+,6-4+
InChIKeyHZMJCARIEJFXMO-WJPDYIDTSA-N
XLogP1.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.05
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

(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
CID 10703096
hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 88845188
2-ethylidenebutanedioic acid;prop-2-enoic acid
CID 162112732
2-but-2-enylidenepropanedioic acid
CID 54310127
(2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid
CID 141155384
(3E)-3-methylnona-3,5,7-trienoic acid
CID 134841489
(2Z)-2-(fluoromethylidene)butanedioic acid
CID 155605654
(2Z)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 89292374
(2E)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 5362877
(2E)-2-(acetamidomethylidene)butanedioic acid
CID 6168433
(2Z,4E)-2-chlorohexa-2,4-dienoic acid
CID 14647350
but-2-ene-1,2,4-tricarboxylic acid
CID 57041970

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-but-2-enylidene]butanedioic acid?
The IUPAC name of (2E)-2-[(E)-but-2-enylidene]butanedioic acid (CID 87666227) is (2E)-2-[(E)-but-2-enylidene]butanedioic acid.
What is the SMILES notation for (2E)-2-[(E)-but-2-enylidene]butanedioic acid?
The canonical SMILES for (2E)-2-[(E)-but-2-enylidene]butanedioic acid is C/C=C/C=C(\CC(=O)O)C(=O)O.
What is the InChIKey of (2E)-2-[(E)-but-2-enylidene]butanedioic acid?
The InChIKey is HZMJCARIEJFXMO-WJPDYIDTSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-3-4-6(8(11)12)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)(H,11,12)/b3-2+,6-4+.
What are the key properties of (2E)-2-[(E)-but-2-enylidene]butanedioic acid?
(2E)-2-[(E)-but-2-enylidene]butanedioic acid has a molecular weight of 170.16 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-but-2-enylidene]butanedioic acid is sourced from PubChem (CID 87666227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).