2-[(E)-hex-4-enyl]propanedioic acid

C9H14O4 — CID 13058191

IUPAC2-[(E)-hex-4-enyl]propanedioic acid
SMILESC/C=C/CCCC(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h2-3,7H,4-6H2,1H3,(H,10,11)(H,12,13)/b3-2+
InChIKeyWZLHPCMSXVTARD-NSCUHMNNSA-N
MW186.21 g/mol
LogP1.52
Rot. Bonds6

About 2-[(E)-hex-4-enyl]propanedioic acid

2-[(E)-hex-4-enyl]propanedioic acid (PubChem CID 13058191) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[(E)-hex-4-enyl]propanedioic acid.

Molecular Properties

Compound Name2-[(E)-hex-4-enyl]propanedioic acid
PubChem CID13058191
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-[(E)-hex-4-enyl]propanedioic acid
SMILESC/C=C/CCCC(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h2-3,7H,4-6H2,1H3,(H,10,11)(H,12,13)/b3-2+
InChIKeyWZLHPCMSXVTARD-NSCUHMNNSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': '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)-hex-4-enyl]propanedioic acid?
The IUPAC name of 2-[(E)-hex-4-enyl]propanedioic acid (CID 13058191) is 2-[(E)-hex-4-enyl]propanedioic acid.
What is the SMILES notation for 2-[(E)-hex-4-enyl]propanedioic acid?
The canonical SMILES for 2-[(E)-hex-4-enyl]propanedioic acid is C/C=C/CCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-hex-4-enyl]propanedioic acid?
The InChIKey is WZLHPCMSXVTARD-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h2-3,7H,4-6H2,1H3,(H,10,11)(H,12,13)/b3-2+.
What are the key properties of 2-[(E)-hex-4-enyl]propanedioic acid?
2-[(E)-hex-4-enyl]propanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hex-4-enyl]propanedioic acid is sourced from PubChem (CID 13058191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).