(2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid

C9H12O4 — CID 139383119

IUPAC(2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid
SMILESC/C=C\C=C(\C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-6H,1-2H3,(H,10,11)(H,12,13)/b4-3-,7-5+
InChIKeyBDKBBBNKCMSOCH-QVXLNCAUSA-N
MW184.19 g/mol
LogP1.29
Rot. Bonds4

About (2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid

(2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid (PubChem CID 139383119) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid.

Molecular Properties

Compound Name(2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid
PubChem CID139383119
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid
SMILESC/C=C\C=C(\C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-6H,1-2H3,(H,10,11)(H,12,13)/b4-3-,7-5+
InChIKeyBDKBBBNKCMSOCH-QVXLNCAUSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid?
The IUPAC name of (2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid (CID 139383119) is (2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid.
What is the SMILES notation for (2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid?
The canonical SMILES for (2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid is C/C=C\C=C(\C(=O)O)C(C)C(=O)O.
What is the InChIKey of (2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid?
The InChIKey is BDKBBBNKCMSOCH-QVXLNCAUSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-6H,1-2H3,(H,10,11)(H,12,13)/b4-3-,7-5+.
What are the key properties of (2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid?
(2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid has a molecular weight of 184.19 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid is sourced from PubChem (CID 139383119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).