2-cyano-6-propoxyhex-2-enoic acid

C10H15NO3 — CID 76529775

IUPAC2-cyano-6-propoxyhex-2-enoic acid
SMILESCCCOCCCC=C(C#N)C(=O)O
InChIInChI=1S/C10H15NO3/c1-2-6-14-7-4-3-5-9(8-11)10(12)13/h5H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyKBWKGKPHDNYRTH-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.73
Rot. Bonds7

About 2-cyano-6-propoxyhex-2-enoic acid

2-cyano-6-propoxyhex-2-enoic acid (PubChem CID 76529775) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-cyano-6-propoxyhex-2-enoic acid.

Molecular Properties

Compound Name2-cyano-6-propoxyhex-2-enoic acid
PubChem CID76529775
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-cyano-6-propoxyhex-2-enoic acid
SMILESCCCOCCCC=C(C#N)C(=O)O
InChIInChI=1S/C10H15NO3/c1-2-6-14-7-4-3-5-9(8-11)10(12)13/h5H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyKBWKGKPHDNYRTH-UHFFFAOYSA-N
XLogP1.73
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyano-6-propoxyhex-2-enoic 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-cyano-6-propoxyhex-2-enoic acid?
The IUPAC name of 2-cyano-6-propoxyhex-2-enoic acid (CID 76529775) is 2-cyano-6-propoxyhex-2-enoic acid.
What is the SMILES notation for 2-cyano-6-propoxyhex-2-enoic acid?
The canonical SMILES for 2-cyano-6-propoxyhex-2-enoic acid is CCCOCCCC=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-6-propoxyhex-2-enoic acid?
The InChIKey is KBWKGKPHDNYRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-6-14-7-4-3-5-9(8-11)10(12)13/h5H,2-4,6-7H2,1H3,(H,12,13).
What are the key properties of 2-cyano-6-propoxyhex-2-enoic acid?
2-cyano-6-propoxyhex-2-enoic acid has a molecular weight of 197.23 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-propoxyhex-2-enoic acid is sourced from PubChem (CID 76529775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).