[(Z)-oct-4-enyl] 3-methylbutanoate

C13H24O2 — CID 5352818

IUPAC[(Z)-oct-4-enyl] 3-methylbutanoate
SMILESCCC/C=C\CCCOC(=O)CC(C)C
InChIInChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h6-7,12H,4-5,8-11H2,1-3H3/b7-6-
InChIKeyFONUJUCWDOZQDI-SREVYHEPSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds8

About [(Z)-oct-4-enyl] 3-methylbutanoate

[(Z)-oct-4-enyl] 3-methylbutanoate (PubChem CID 5352818) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is [(Z)-oct-4-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(Z)-oct-4-enyl] 3-methylbutanoate
PubChem CID5352818
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name[(Z)-oct-4-enyl] 3-methylbutanoate
SMILESCCC/C=C\CCCOC(=O)CC(C)C
InChIInChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h6-7,12H,4-5,8-11H2,1-3H3/b7-6-
InChIKeyFONUJUCWDOZQDI-SREVYHEPSA-N
XLogP3.71
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 ≤ 53.71
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 [(Z)-oct-4-enyl] 3-methylbutanoate?
The IUPAC name of [(Z)-oct-4-enyl] 3-methylbutanoate (CID 5352818) is [(Z)-oct-4-enyl] 3-methylbutanoate.
What is the SMILES notation for [(Z)-oct-4-enyl] 3-methylbutanoate?
The canonical SMILES for [(Z)-oct-4-enyl] 3-methylbutanoate is CCC/C=C\CCCOC(=O)CC(C)C.
What is the InChIKey of [(Z)-oct-4-enyl] 3-methylbutanoate?
The InChIKey is FONUJUCWDOZQDI-SREVYHEPSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h6-7,12H,4-5,8-11H2,1-3H3/b7-6-.
What are the key properties of [(Z)-oct-4-enyl] 3-methylbutanoate?
[(Z)-oct-4-enyl] 3-methylbutanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-oct-4-enyl] 3-methylbutanoate is sourced from PubChem (CID 5352818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).