2-ethylhexyl (E)-but-2-enoate

C12H22O2 — CID 6365470

IUPAC2-ethylhexyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(CC)CCCC
InChIInChI=1S/C12H22O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2/h5,8,11H,4,6-7,9-10H2,1-3H3/b8-5+
InChIKeyLINJIWJIUXFXHS-VMPITWQZSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About 2-ethylhexyl (E)-but-2-enoate

2-ethylhexyl (E)-but-2-enoate (PubChem CID 6365470) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-ethylhexyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-but-2-enoate
PubChem CID6365470
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-ethylhexyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(CC)CCCC
InChIInChI=1S/C12H22O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2/h5,8,11H,4,6-7,9-10H2,1-3H3/b8-5+
InChIKeyLINJIWJIUXFXHS-VMPITWQZSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-but-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-but-2-enoate (CID 6365470) is 2-ethylhexyl (E)-but-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-but-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-but-2-enoate is C/C=C/C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (E)-but-2-enoate?
The InChIKey is LINJIWJIUXFXHS-VMPITWQZSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2/h5,8,11H,4,6-7,9-10H2,1-3H3/b8-5+.
What are the key properties of 2-ethylhexyl (E)-but-2-enoate?
2-ethylhexyl (E)-but-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-but-2-enoate is sourced from PubChem (CID 6365470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).