oct-1-enyl propanoate

C11H20O2 — CID 54034681

IUPACoct-1-enyl propanoate
SMILESCCCCCCC=COC(=O)CC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h9-10H,3-8H2,1-2H3
InChIKeyLIBRKIQOBLPTFC-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.42
Rot. Bonds7

About oct-1-enyl propanoate

oct-1-enyl propanoate (PubChem CID 54034681) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is oct-1-enyl propanoate.

Molecular Properties

Compound Nameoct-1-enyl propanoate
PubChem CID54034681
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameoct-1-enyl propanoate
SMILESCCCCCCC=COC(=O)CC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h9-10H,3-8H2,1-2H3
InChIKeyLIBRKIQOBLPTFC-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-1-enyl propanoate?
The IUPAC name of oct-1-enyl propanoate (CID 54034681) is oct-1-enyl propanoate.
What is the SMILES notation for oct-1-enyl propanoate?
The canonical SMILES for oct-1-enyl propanoate is CCCCCCC=COC(=O)CC.
What is the InChIKey of oct-1-enyl propanoate?
The InChIKey is LIBRKIQOBLPTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of oct-1-enyl propanoate?
oct-1-enyl propanoate has a molecular weight of 184.28 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-enyl propanoate is sourced from PubChem (CID 54034681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).