butyl (E)-oct-2-enoate

C12H22O2 — CID 6427116

IUPACbutyl (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)OCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h9-10H,3-8,11H2,1-2H3/b10-9+
InChIKeyJACBBOONWJFMBB-MDZDMXLPSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds8

About butyl (E)-oct-2-enoate

butyl (E)-oct-2-enoate (PubChem CID 6427116) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is butyl (E)-oct-2-enoate.

Molecular Properties

Compound Namebutyl (E)-oct-2-enoate
PubChem CID6427116
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namebutyl (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)OCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h9-10H,3-8,11H2,1-2H3/b10-9+
InChIKeyJACBBOONWJFMBB-MDZDMXLPSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl (E)-oct-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

Frequently Asked Questions

What is the IUPAC name of butyl (E)-oct-2-enoate?
The IUPAC name of butyl (E)-oct-2-enoate (CID 6427116) is butyl (E)-oct-2-enoate.
What is the SMILES notation for butyl (E)-oct-2-enoate?
The canonical SMILES for butyl (E)-oct-2-enoate is CCCCC/C=C/C(=O)OCCCC.
What is the InChIKey of butyl (E)-oct-2-enoate?
The InChIKey is JACBBOONWJFMBB-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h9-10H,3-8,11H2,1-2H3/b10-9+.
What are the key properties of butyl (E)-oct-2-enoate?
butyl (E)-oct-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-oct-2-enoate is sourced from PubChem (CID 6427116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).