butyl 3-butoxy-2-cyanoprop-2-enoate

C12H19NO3 — CID 86112544

IUPACbutyl 3-butoxy-2-cyanoprop-2-enoate
SMILESCCCCOC=C(C#N)C(=O)OCCCC
InChIInChI=1S/C12H19NO3/c1-3-5-7-15-10-11(9-13)12(14)16-8-6-4-2/h10H,3-8H2,1-2H3
InChIKeyDPTALZYNNBDQOV-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.55
Rot. Bonds8

About butyl 3-butoxy-2-cyanoprop-2-enoate

butyl 3-butoxy-2-cyanoprop-2-enoate (PubChem CID 86112544) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is butyl 3-butoxy-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namebutyl 3-butoxy-2-cyanoprop-2-enoate
PubChem CID86112544
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namebutyl 3-butoxy-2-cyanoprop-2-enoate
SMILESCCCCOC=C(C#N)C(=O)OCCCC
InChIInChI=1S/C12H19NO3/c1-3-5-7-15-10-11(9-13)12(14)16-8-6-4-2/h10H,3-8H2,1-2H3
InChIKeyDPTALZYNNBDQOV-UHFFFAOYSA-N
XLogP2.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-butoxy-2-cyanoprop-2-enoate?
The IUPAC name of butyl 3-butoxy-2-cyanoprop-2-enoate (CID 86112544) is butyl 3-butoxy-2-cyanoprop-2-enoate.
What is the SMILES notation for butyl 3-butoxy-2-cyanoprop-2-enoate?
The canonical SMILES for butyl 3-butoxy-2-cyanoprop-2-enoate is CCCCOC=C(C#N)C(=O)OCCCC.
What is the InChIKey of butyl 3-butoxy-2-cyanoprop-2-enoate?
The InChIKey is DPTALZYNNBDQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-7-15-10-11(9-13)12(14)16-8-6-4-2/h10H,3-8H2,1-2H3.
What are the key properties of butyl 3-butoxy-2-cyanoprop-2-enoate?
butyl 3-butoxy-2-cyanoprop-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-butoxy-2-cyanoprop-2-enoate is sourced from PubChem (CID 86112544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).