2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid

C13H20O4 — CID 87602166

IUPAC2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid
SMILESC=CCC(C/C=C/CCCC)(C(=O)O)C(=O)O
InChIInChI=1S/C13H20O4/c1-3-5-6-7-8-10-13(9-4-2,11(14)15)12(16)17/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,14,15)(H,16,17)/b8-7+
InChIKeyPBJNLPZPZBNZCF-BQYQJAHWSA-N
MW240.30 g/mol
LogP2.85
Rot. Bonds9

About 2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid

2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid (PubChem CID 87602166) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid.

Molecular Properties

Compound Name2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid
PubChem CID87602166
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid
SMILESC=CCC(C/C=C/CCCC)(C(=O)O)C(=O)O
InChIInChI=1S/C13H20O4/c1-3-5-6-7-8-10-13(9-4-2,11(14)15)12(16)17/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,14,15)(H,16,17)/b8-7+
InChIKeyPBJNLPZPZBNZCF-BQYQJAHWSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid?
The IUPAC name of 2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid (CID 87602166) is 2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid.
What is the SMILES notation for 2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid?
The canonical SMILES for 2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid is C=CCC(C/C=C/CCCC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid?
The InChIKey is PBJNLPZPZBNZCF-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-5-6-7-8-10-13(9-4-2,11(14)15)12(16)17/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,14,15)(H,16,17)/b8-7+.
What are the key properties of 2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid?
2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid has a molecular weight of 240.30 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid is sourced from PubChem (CID 87602166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).