4-butoxybutyl 3-cyanoprop-2-enoate

C12H19NO3 — CID 87744303

IUPAC4-butoxybutyl 3-cyanoprop-2-enoate
SMILESCCCCOCCCCOC(=O)C=CC#N
InChIInChI=1S/C12H19NO3/c1-2-3-9-15-10-4-5-11-16-12(14)7-6-8-13/h6-7H,2-5,9-11H2,1H3
InChIKeyZSSUZFQGCIAPDJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.21
Rot. Bonds9

About 4-butoxybutyl 3-cyanoprop-2-enoate

4-butoxybutyl 3-cyanoprop-2-enoate (PubChem CID 87744303) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-butoxybutyl 3-cyanoprop-2-enoate.

Molecular Properties

Compound Name4-butoxybutyl 3-cyanoprop-2-enoate
PubChem CID87744303
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-butoxybutyl 3-cyanoprop-2-enoate
SMILESCCCCOCCCCOC(=O)C=CC#N
InChIInChI=1S/C12H19NO3/c1-2-3-9-15-10-4-5-11-16-12(14)7-6-8-13/h6-7H,2-5,9-11H2,1H3
InChIKeyZSSUZFQGCIAPDJ-UHFFFAOYSA-N
XLogP2.21
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
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'}

Analyze 4-butoxybutyl 3-cyanoprop-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

nonyl 3-cyanoprop-2-enoate
CID 87530180
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
CID 57489595
CID 57489595
bis(2-octadecoxyethyl) (E)-but-2-enedioate
CID 175154746
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of 4-butoxybutyl 3-cyanoprop-2-enoate?
The IUPAC name of 4-butoxybutyl 3-cyanoprop-2-enoate (CID 87744303) is 4-butoxybutyl 3-cyanoprop-2-enoate.
What is the SMILES notation for 4-butoxybutyl 3-cyanoprop-2-enoate?
The canonical SMILES for 4-butoxybutyl 3-cyanoprop-2-enoate is CCCCOCCCCOC(=O)C=CC#N.
What is the InChIKey of 4-butoxybutyl 3-cyanoprop-2-enoate?
The InChIKey is ZSSUZFQGCIAPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-9-15-10-4-5-11-16-12(14)7-6-8-13/h6-7H,2-5,9-11H2,1H3.
What are the key properties of 4-butoxybutyl 3-cyanoprop-2-enoate?
4-butoxybutyl 3-cyanoprop-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybutyl 3-cyanoprop-2-enoate is sourced from PubChem (CID 87744303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).