butyl 2-ethenylhexanoate

C12H22O2 — CID 174943991

IUPACbutyl 2-ethenylhexanoate
SMILESC=CC(CCCC)C(=O)OCCCC
InChIInChI=1S/C12H22O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h6,11H,3-5,7-10H2,1-2H3
InChIKeyCUVOGLTVBMVKJY-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds8

About butyl 2-ethenylhexanoate

butyl 2-ethenylhexanoate (PubChem CID 174943991) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is butyl 2-ethenylhexanoate.

Molecular Properties

Compound Namebutyl 2-ethenylhexanoate
PubChem CID174943991
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namebutyl 2-ethenylhexanoate
SMILESC=CC(CCCC)C(=O)OCCCC
InChIInChI=1S/C12H22O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h6,11H,3-5,7-10H2,1-2H3
InChIKeyCUVOGLTVBMVKJY-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-ethenylhexanoate?
The IUPAC name of butyl 2-ethenylhexanoate (CID 174943991) is butyl 2-ethenylhexanoate.
What is the SMILES notation for butyl 2-ethenylhexanoate?
The canonical SMILES for butyl 2-ethenylhexanoate is C=CC(CCCC)C(=O)OCCCC.
What is the InChIKey of butyl 2-ethenylhexanoate?
The InChIKey is CUVOGLTVBMVKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h6,11H,3-5,7-10H2,1-2H3.
What are the key properties of butyl 2-ethenylhexanoate?
butyl 2-ethenylhexanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethenylhexanoate is sourced from PubChem (CID 174943991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).