oct-1-en-3-yl propanoate

C11H20O2 — CID 545739

IUPACoct-1-en-3-yl propanoate
SMILESC=CC(CCCCC)OC(=O)CC
InChIInChI=1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h5,10H,2,4,6-9H2,1,3H3
InChIKeyJXIWFCAUMLSOOO-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds7

About oct-1-en-3-yl propanoate

oct-1-en-3-yl propanoate (PubChem CID 545739) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is oct-1-en-3-yl propanoate.

Molecular Properties

Compound Nameoct-1-en-3-yl propanoate
PubChem CID545739
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameoct-1-en-3-yl propanoate
SMILESC=CC(CCCCC)OC(=O)CC
InChIInChI=1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h5,10H,2,4,6-9H2,1,3H3
InChIKeyJXIWFCAUMLSOOO-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
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 oct-1-en-3-yl propanoate?
The IUPAC name of oct-1-en-3-yl propanoate (CID 545739) is oct-1-en-3-yl propanoate.
What is the SMILES notation for oct-1-en-3-yl propanoate?
The canonical SMILES for oct-1-en-3-yl propanoate is C=CC(CCCCC)OC(=O)CC.
What is the InChIKey of oct-1-en-3-yl propanoate?
The InChIKey is JXIWFCAUMLSOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h5,10H,2,4,6-9H2,1,3H3.
What are the key properties of oct-1-en-3-yl propanoate?
oct-1-en-3-yl propanoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-3-yl propanoate is sourced from PubChem (CID 545739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).