[(E)-oct-2-enyl] (E)-2-methylbut-2-enoate

C13H22O2 — CID 5367738

IUPAC[(E)-oct-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC/C=C/CCCCC
InChIInChI=1S/C13H22O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5,9-10H,4,6-8,11H2,1-3H3/b10-9+,12-5+
InChIKeyGBGKUFKLQQVVGD-AHPNURPESA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds7

About [(E)-oct-2-enyl] (E)-2-methylbut-2-enoate

[(E)-oct-2-enyl] (E)-2-methylbut-2-enoate (PubChem CID 5367738) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(E)-oct-2-enyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-oct-2-enyl] (E)-2-methylbut-2-enoate
PubChem CID5367738
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(E)-oct-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC/C=C/CCCCC
InChIInChI=1S/C13H22O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5,9-10H,4,6-8,11H2,1-3H3/b10-9+,12-5+
InChIKeyGBGKUFKLQQVVGD-AHPNURPESA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-oct-2-enyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(E)-oct-2-enyl] (E)-2-methylbut-2-enoate (CID 5367738) is [(E)-oct-2-enyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(E)-oct-2-enyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(E)-oct-2-enyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC/C=C/CCCCC.
What is the InChIKey of [(E)-oct-2-enyl] (E)-2-methylbut-2-enoate?
The InChIKey is GBGKUFKLQQVVGD-AHPNURPESA-N. The full InChI is InChI=1S/C13H22O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5,9-10H,4,6-8,11H2,1-3H3/b10-9+,12-5+.
What are the key properties of [(E)-oct-2-enyl] (E)-2-methylbut-2-enoate?
[(E)-oct-2-enyl] (E)-2-methylbut-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-2-enyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 5367738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).