2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid

C10H15NO4 — CID 87221571

IUPAC2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid
SMILESCOCCCOCCC(=CC#N)C(=O)O
InChIInChI=1S/C10H15NO4/c1-14-6-2-7-15-8-4-9(3-5-11)10(12)13/h3H,2,4,6-8H2,1H3,(H,12,13)
InChIKeyJOQXZHOVIBCFFN-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.96
Rot. Bonds8

About 2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid

2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid (PubChem CID 87221571) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid.

Molecular Properties

Compound Name2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid
PubChem CID87221571
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid
SMILESCOCCCOCCC(=CC#N)C(=O)O
InChIInChI=1S/C10H15NO4/c1-14-6-2-7-15-8-4-9(3-5-11)10(12)13/h3H,2,4,6-8H2,1H3,(H,12,13)
InChIKeyJOQXZHOVIBCFFN-UHFFFAOYSA-N
XLogP0.96
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-(3-methoxypropoxy)butanoic acid
CID 60918159
2-(cyanomethylidene)-6-methylheptanoic acid
CID 54358129
1-methoxy-3-[3-(3-methoxypropoxy)propoxy]propane
CID 6432627
4-[3-(2-methoxyethoxy)propoxy]-N-methylbutanamide
CID 134579969
N-(cyanomethyl)-4-methoxybutanamide
CID 78989538
4-(7-methoxyheptoxy)butanoic acid
CID 15409527
5-(3-methoxypropoxy)pentanamide
CID 135179275
2-[2-(3-methoxypropoxy)ethoxy]acetic acid
CID 54027919
6-[2-(3-methoxypropoxy)ethoxy]hexanehydrazide
CID 103175984
tert-butyl 3-(3-methoxypropoxy)propanoate
CID 116659194
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 155650334
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid?
The IUPAC name of 2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid (CID 87221571) is 2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid.
What is the SMILES notation for 2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid?
The canonical SMILES for 2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid is COCCCOCCC(=CC#N)C(=O)O.
What is the InChIKey of 2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid?
The InChIKey is JOQXZHOVIBCFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-14-6-2-7-15-8-4-9(3-5-11)10(12)13/h3H,2,4,6-8H2,1H3,(H,12,13).
What are the key properties of 2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid?
2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylidene)-4-(3-methoxypropoxy)butanoic acid is sourced from PubChem (CID 87221571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).