(2E)-2-ethylidenebutanedioic acid

C6H8O4 — CID 6438940

IUPAC(2E)-2-ethylidenebutanedioic acid
SMILESC/C=C(\CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
InChIKeyNRSMWHGLCNBZSO-DUXPYHPUSA-N
MW144.13 g/mol
LogP0.49
Rot. Bonds3

About (2E)-2-ethylidenebutanedioic acid

(2E)-2-ethylidenebutanedioic acid (PubChem CID 6438940) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (2E)-2-ethylidenebutanedioic acid.

Molecular Properties

Compound Name(2E)-2-ethylidenebutanedioic acid
PubChem CID6438940
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(2E)-2-ethylidenebutanedioic acid
SMILESC/C=C(\CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
InChIKeyNRSMWHGLCNBZSO-DUXPYHPUSA-N
XLogP0.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-Aconitic acid
CID 444212
cis-Aconitic acid
CID 643757
3-Methylglutaconic acid
CID 1551553
Aconitic Acid
CID 309
2-Methyl-2-pentenoic acid
CID 5365909
2-Methyl-2-pentenoic acid, (2Z)-
CID 6436344
2-Methylpent-2-en-1-oic acid
CID 18458
2-Isopropylmaleic acid
CID 5280533
Cis-2-Methylaconitate
CID 3080625
(2E)-2-Methyl-2-pentenedioic acid
CID 6368126
Ethyl aconitate (mixed esters)
CID 20831806
Z-3-Methylpent-2-en-1,5-dioic acid
CID 911525

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidenebutanedioic acid?
The IUPAC name of (2E)-2-ethylidenebutanedioic acid (CID 6438940) is (2E)-2-ethylidenebutanedioic acid.
What is the SMILES notation for (2E)-2-ethylidenebutanedioic acid?
The canonical SMILES for (2E)-2-ethylidenebutanedioic acid is C/C=C(\CC(=O)O)C(=O)O.
What is the InChIKey of (2E)-2-ethylidenebutanedioic acid?
The InChIKey is NRSMWHGLCNBZSO-DUXPYHPUSA-N. The full InChI is InChI=1S/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+.
What are the key properties of (2E)-2-ethylidenebutanedioic acid?
(2E)-2-ethylidenebutanedioic acid has a molecular weight of 144.13 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidenebutanedioic acid is sourced from PubChem (CID 6438940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).