oct-7-en-4-yl 2-methylbutanoate

C13H24O2 — CID 18783434

IUPACoct-7-en-4-yl 2-methylbutanoate
SMILESC=CCCC(CCC)OC(=O)C(C)CC
InChIInChI=1S/C13H24O2/c1-5-8-10-12(9-6-2)15-13(14)11(4)7-3/h5,11-12H,1,6-10H2,2-4H3
InChIKeyLIIPLQSEOCDDIK-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds8

About oct-7-en-4-yl 2-methylbutanoate

oct-7-en-4-yl 2-methylbutanoate (PubChem CID 18783434) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is oct-7-en-4-yl 2-methylbutanoate.

Molecular Properties

Compound Nameoct-7-en-4-yl 2-methylbutanoate
PubChem CID18783434
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameoct-7-en-4-yl 2-methylbutanoate
SMILESC=CCCC(CCC)OC(=O)C(C)CC
InChIInChI=1S/C13H24O2/c1-5-8-10-12(9-6-2)15-13(14)11(4)7-3/h5,11-12H,1,6-10H2,2-4H3
InChIKeyLIIPLQSEOCDDIK-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-7-en-4-yl 2-methylbutanoate?
The IUPAC name of oct-7-en-4-yl 2-methylbutanoate (CID 18783434) is oct-7-en-4-yl 2-methylbutanoate.
What is the SMILES notation for oct-7-en-4-yl 2-methylbutanoate?
The canonical SMILES for oct-7-en-4-yl 2-methylbutanoate is C=CCCC(CCC)OC(=O)C(C)CC.
What is the InChIKey of oct-7-en-4-yl 2-methylbutanoate?
The InChIKey is LIIPLQSEOCDDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-8-10-12(9-6-2)15-13(14)11(4)7-3/h5,11-12H,1,6-10H2,2-4H3.
What are the key properties of oct-7-en-4-yl 2-methylbutanoate?
oct-7-en-4-yl 2-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 oct-7-en-4-yl 2-methylbutanoate is sourced from PubChem (CID 18783434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).