octyl (E)-2-methylbut-2-enoate

C13H24O2 — CID 6365870

IUPACoctyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCCCCCC
InChIInChI=1S/C13H24O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5H,4,6-11H2,1-3H3/b12-5+
InChIKeyJNHPLASQNDHBJH-LFYBBSHMSA-N
MW212.33 g/mol
LogP3.86
Rot. Bonds8

About octyl (E)-2-methylbut-2-enoate

octyl (E)-2-methylbut-2-enoate (PubChem CID 6365870) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is octyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameoctyl (E)-2-methylbut-2-enoate
PubChem CID6365870
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameoctyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCCCCCC
InChIInChI=1S/C13H24O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5H,4,6-11H2,1-3H3/b12-5+
InChIKeyJNHPLASQNDHBJH-LFYBBSHMSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.86
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'}

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Frequently Asked Questions

What is the IUPAC name of octyl (E)-2-methylbut-2-enoate?
The IUPAC name of octyl (E)-2-methylbut-2-enoate (CID 6365870) is octyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for octyl (E)-2-methylbut-2-enoate?
The canonical SMILES for octyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCCCCCCC.
What is the InChIKey of octyl (E)-2-methylbut-2-enoate?
The InChIKey is JNHPLASQNDHBJH-LFYBBSHMSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5H,4,6-11H2,1-3H3/b12-5+.
What are the key properties of octyl (E)-2-methylbut-2-enoate?
octyl (E)-2-methylbut-2-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6365870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).