2-[(Z)-oct-2-enyl]butanedioic acid

C12H20O4 — CID 15775114

IUPAC2-[(Z)-oct-2-enyl]butanedioic acid
SMILESCCCCC/C=C\CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h6-7,10H,2-5,8-9H2,1H3,(H,13,14)(H,15,16)/b7-6-
InChIKeyQWBQTFQCJMOSPK-SREVYHEPSA-N
MW228.29 g/mol
LogP2.69
Rot. Bonds9

About 2-[(Z)-oct-2-enyl]butanedioic acid

2-[(Z)-oct-2-enyl]butanedioic acid (PubChem CID 15775114) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[(Z)-oct-2-enyl]butanedioic acid.

Molecular Properties

Compound Name2-[(Z)-oct-2-enyl]butanedioic acid
PubChem CID15775114
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[(Z)-oct-2-enyl]butanedioic acid
SMILESCCCCC/C=C\CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h6-7,10H,2-5,8-9H2,1H3,(H,13,14)(H,15,16)/b7-6-
InChIKeyQWBQTFQCJMOSPK-SREVYHEPSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(Z)-oct-2-enyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-oct-2-enyl]butanedioic acid?
The IUPAC name of 2-[(Z)-oct-2-enyl]butanedioic acid (CID 15775114) is 2-[(Z)-oct-2-enyl]butanedioic acid.
What is the SMILES notation for 2-[(Z)-oct-2-enyl]butanedioic acid?
The canonical SMILES for 2-[(Z)-oct-2-enyl]butanedioic acid is CCCCC/C=C\CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(Z)-oct-2-enyl]butanedioic acid?
The InChIKey is QWBQTFQCJMOSPK-SREVYHEPSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h6-7,10H,2-5,8-9H2,1H3,(H,13,14)(H,15,16)/b7-6-.
What are the key properties of 2-[(Z)-oct-2-enyl]butanedioic acid?
2-[(Z)-oct-2-enyl]butanedioic acid has a molecular weight of 228.29 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-oct-2-enyl]butanedioic acid is sourced from PubChem (CID 15775114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).