hexyl oct-2-enoate

C14H26O2 — CID 53436656

IUPAChexyl oct-2-enoate
SMILESCCCCCC=CC(=O)OCCCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h10,12H,3-9,11,13H2,1-2H3
InChIKeyJTOLHKRIXOJYBA-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds10

About hexyl oct-2-enoate

hexyl oct-2-enoate (PubChem CID 53436656) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is hexyl oct-2-enoate.

Molecular Properties

Compound Namehexyl oct-2-enoate
PubChem CID53436656
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namehexyl oct-2-enoate
SMILESCCCCCC=CC(=O)OCCCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h10,12H,3-9,11,13H2,1-2H3
InChIKeyJTOLHKRIXOJYBA-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl oct-2-enoate?
The IUPAC name of hexyl oct-2-enoate (CID 53436656) is hexyl oct-2-enoate.
What is the SMILES notation for hexyl oct-2-enoate?
The canonical SMILES for hexyl oct-2-enoate is CCCCCC=CC(=O)OCCCCCC.
What is the InChIKey of hexyl oct-2-enoate?
The InChIKey is JTOLHKRIXOJYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h10,12H,3-9,11,13H2,1-2H3.
What are the key properties of hexyl oct-2-enoate?
hexyl oct-2-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl oct-2-enoate is sourced from PubChem (CID 53436656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).