oct-1-enyl hexanoate

C14H26O2 — CID 71385285

IUPACoct-1-enyl hexanoate
SMILESCCCCCCC=COC(=O)CCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h11,13H,3-10,12H2,1-2H3
InChIKeyRYFIKHPGPDLLOF-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.59
Rot. Bonds10

About oct-1-enyl hexanoate

oct-1-enyl hexanoate (PubChem CID 71385285) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is oct-1-enyl hexanoate.

Molecular Properties

Compound Nameoct-1-enyl hexanoate
PubChem CID71385285
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameoct-1-enyl hexanoate
SMILESCCCCCCC=COC(=O)CCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h11,13H,3-10,12H2,1-2H3
InChIKeyRYFIKHPGPDLLOF-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.59
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 hexanoate?
The IUPAC name of oct-1-enyl hexanoate (CID 71385285) is oct-1-enyl hexanoate.
What is the SMILES notation for oct-1-enyl hexanoate?
The canonical SMILES for oct-1-enyl hexanoate is CCCCCCC=COC(=O)CCCCC.
What is the InChIKey of oct-1-enyl hexanoate?
The InChIKey is RYFIKHPGPDLLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h11,13H,3-10,12H2,1-2H3.
What are the key properties of oct-1-enyl hexanoate?
oct-1-enyl hexanoate has a molecular weight of 226.36 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-enyl hexanoate is sourced from PubChem (CID 71385285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).