4-hydroxybutyl 3,3-dicyanoprop-2-enoate

C9H10N2O3 — CID 154194902

IUPAC4-hydroxybutyl 3,3-dicyanoprop-2-enoate
SMILESN#CC(C#N)=CC(=O)OCCCCO
InChIInChI=1S/C9H10N2O3/c10-6-8(7-11)5-9(13)14-4-2-1-3-12/h5,12H,1-4H2
InChIKeyHOEOHJMBAJYFFT-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.28
Rot. Bonds5

About 4-hydroxybutyl 3,3-dicyanoprop-2-enoate

4-hydroxybutyl 3,3-dicyanoprop-2-enoate (PubChem CID 154194902) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4-hydroxybutyl 3,3-dicyanoprop-2-enoate.

Molecular Properties

Compound Name4-hydroxybutyl 3,3-dicyanoprop-2-enoate
PubChem CID154194902
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name4-hydroxybutyl 3,3-dicyanoprop-2-enoate
SMILESN#CC(C#N)=CC(=O)OCCCCO
InChIInChI=1S/C9H10N2O3/c10-6-8(7-11)5-9(13)14-4-2-1-3-12/h5,12H,1-4H2
InChIKeyHOEOHJMBAJYFFT-UHFFFAOYSA-N
XLogP0.28
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'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 4-hydroxybutyl 3,3-dicyanoprop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

6-hydroxyhexyl 3,3-dicyanoprop-2-enoate
CID 140735583
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate
CID 90257331
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
6-hydroxyhexyl 3-decyltridec-2-enoate
CID 150525862
decan-1-ol;decyl prop-2-enoate
CID 158001479
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 3,3-dicyanoprop-2-enoate?
The IUPAC name of 4-hydroxybutyl 3,3-dicyanoprop-2-enoate (CID 154194902) is 4-hydroxybutyl 3,3-dicyanoprop-2-enoate.
What is the SMILES notation for 4-hydroxybutyl 3,3-dicyanoprop-2-enoate?
The canonical SMILES for 4-hydroxybutyl 3,3-dicyanoprop-2-enoate is N#CC(C#N)=CC(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl 3,3-dicyanoprop-2-enoate?
The InChIKey is HOEOHJMBAJYFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c10-6-8(7-11)5-9(13)14-4-2-1-3-12/h5,12H,1-4H2.
What are the key properties of 4-hydroxybutyl 3,3-dicyanoprop-2-enoate?
4-hydroxybutyl 3,3-dicyanoprop-2-enoate has a molecular weight of 194.19 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 3,3-dicyanoprop-2-enoate is sourced from PubChem (CID 154194902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).