ethyl (E)-oct-2-enoate

C10H18O2 — CID 5364399

IUPACethyl (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)OCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+
InChIKeyAISZSTYLOVXFII-CMDGGOBGSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds6

About ethyl (E)-oct-2-enoate

ethyl (E)-oct-2-enoate (PubChem CID 5364399) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl (E)-oct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-oct-2-enoate
PubChem CID5364399
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)OCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+
InChIKeyAISZSTYLOVXFII-CMDGGOBGSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
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 ethyl (E)-oct-2-enoate?
The IUPAC name of ethyl (E)-oct-2-enoate (CID 5364399) is ethyl (E)-oct-2-enoate.
What is the SMILES notation for ethyl (E)-oct-2-enoate?
The canonical SMILES for ethyl (E)-oct-2-enoate is CCCCC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-oct-2-enoate?
The InChIKey is AISZSTYLOVXFII-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-oct-2-enoate?
ethyl (E)-oct-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-oct-2-enoate is sourced from PubChem (CID 5364399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).