2-[(E)-but-2-enyl]-2-ethylpropanedioic acid

C9H14O4 — CID 87444804

IUPAC2-[(E)-but-2-enyl]-2-ethylpropanedioic acid
SMILESC/C=C/CC(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-6-9(4-2,7(10)11)8(12)13/h3,5H,4,6H2,1-2H3,(H,10,11)(H,12,13)/b5-3+
InChIKeyNLYNTUDKOVUYTC-HWKANZROSA-N
MW186.21 g/mol
LogP1.52
Rot. Bonds5

About 2-[(E)-but-2-enyl]-2-ethylpropanedioic acid

2-[(E)-but-2-enyl]-2-ethylpropanedioic acid (PubChem CID 87444804) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-2-ethylpropanedioic acid.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-2-ethylpropanedioic acid
PubChem CID87444804
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-[(E)-but-2-enyl]-2-ethylpropanedioic acid
SMILESC/C=C/CC(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-6-9(4-2,7(10)11)8(12)13/h3,5H,4,6H2,1-2H3,(H,10,11)(H,12,13)/b5-3+
InChIKeyNLYNTUDKOVUYTC-HWKANZROSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(Tert-butoxy)carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 21573420
1-Methylcyclopent-3-ene-1-carboxylic acid
CID 14530764
1-(Ethoxycarbonyl)cyclopent-3-ene-1-carboxylic acid
CID 24729733
1-(Methoxycarbonyl)cyclopent-2-ene-1-carboxylic acid
CID 141135170
Cyclopent-3-ene-1,1-dicarboxylic acid
CID 274420
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
2-Allyl-2-(1-butenyl)malonic acid
CID 5932723
1-(Prop-2-en-1-yl)cyclopent-3-ene-1-carboxylic acid
CID 137699027
2,2-Di-2-propen-1-ylpropanedioic acid
CID 10932091
dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate
CID 10999126
Geranylmalonic acid
CID 12530186
(E)-2,2-dimethylhex-4-enoic acid
CID 12923899

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-2-ethylpropanedioic acid?
The IUPAC name of 2-[(E)-but-2-enyl]-2-ethylpropanedioic acid (CID 87444804) is 2-[(E)-but-2-enyl]-2-ethylpropanedioic acid.
What is the SMILES notation for 2-[(E)-but-2-enyl]-2-ethylpropanedioic acid?
The canonical SMILES for 2-[(E)-but-2-enyl]-2-ethylpropanedioic acid is C/C=C/CC(CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-but-2-enyl]-2-ethylpropanedioic acid?
The InChIKey is NLYNTUDKOVUYTC-HWKANZROSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-6-9(4-2,7(10)11)8(12)13/h3,5H,4,6H2,1-2H3,(H,10,11)(H,12,13)/b5-3+.
What are the key properties of 2-[(E)-but-2-enyl]-2-ethylpropanedioic acid?
2-[(E)-but-2-enyl]-2-ethylpropanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-2-ethylpropanedioic acid is sourced from PubChem (CID 87444804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).