ethyl hex-2-enoate

C8H14O2 — CID 519129

IUPACethyl hex-2-enoate
SMILESCCCC=CC(=O)OCC
InChIInChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3
InChIKeySJRXWMQZUAOMRJ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds4

About ethyl hex-2-enoate

ethyl hex-2-enoate (PubChem CID 519129) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is ethyl hex-2-enoate.

Molecular Properties

Compound Nameethyl hex-2-enoate
PubChem CID519129
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nameethyl hex-2-enoate
SMILESCCCC=CC(=O)OCC
InChIInChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3
InChIKeySJRXWMQZUAOMRJ-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl hex-2-enoate?
The IUPAC name of ethyl hex-2-enoate (CID 519129) is ethyl hex-2-enoate.
What is the SMILES notation for ethyl hex-2-enoate?
The canonical SMILES for ethyl hex-2-enoate is CCCC=CC(=O)OCC.
What is the InChIKey of ethyl hex-2-enoate?
The InChIKey is SJRXWMQZUAOMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl hex-2-enoate?
ethyl hex-2-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hex-2-enoate is sourced from PubChem (CID 519129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).