methyl oct-4-enoate

C9H16O2 — CID 519407

IUPACmethyl oct-4-enoate
SMILESCCCC=CCCC(=O)OC
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeySSPBQLGVUAXSMH-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds5

About methyl oct-4-enoate

methyl oct-4-enoate (PubChem CID 519407) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl oct-4-enoate.

Molecular Properties

Compound Namemethyl oct-4-enoate
PubChem CID519407
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl oct-4-enoate
SMILESCCCC=CCCC(=O)OC
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeySSPBQLGVUAXSMH-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
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 methyl oct-4-enoate?
The IUPAC name of methyl oct-4-enoate (CID 519407) is methyl oct-4-enoate.
What is the SMILES notation for methyl oct-4-enoate?
The canonical SMILES for methyl oct-4-enoate is CCCC=CCCC(=O)OC.
What is the InChIKey of methyl oct-4-enoate?
The InChIKey is SSPBQLGVUAXSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of methyl oct-4-enoate?
methyl oct-4-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl oct-4-enoate is sourced from PubChem (CID 519407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).