ethyl (E)-6-(oxiran-2-yl)hex-2-enoate

C10H16O3 — CID 139258162

IUPACethyl (E)-6-(oxiran-2-yl)hex-2-enoate
SMILESCCOC(=O)/C=C/CCCC1CO1
InChIInChI=1S/C10H16O3/c1-2-12-10(11)7-5-3-4-6-9-8-13-9/h5,7,9H,2-4,6,8H2,1H3/b7-5+
InChIKeyFUJRLXTYBKVAOL-FNORWQNLSA-N
MW184.24 g/mol
LogP1.67
Rot. Bonds6

About ethyl (E)-6-(oxiran-2-yl)hex-2-enoate

ethyl (E)-6-(oxiran-2-yl)hex-2-enoate (PubChem CID 139258162) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl (E)-6-(oxiran-2-yl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-(oxiran-2-yl)hex-2-enoate
PubChem CID139258162
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Nameethyl (E)-6-(oxiran-2-yl)hex-2-enoate
SMILESCCOC(=O)/C=C/CCCC1CO1
InChIInChI=1S/C10H16O3/c1-2-12-10(11)7-5-3-4-6-9-8-13-9/h5,7,9H,2-4,6,8H2,1H3/b7-5+
InChIKeyFUJRLXTYBKVAOL-FNORWQNLSA-N
XLogP1.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-(oxiran-2-yl)hex-2-enoate?
The IUPAC name of ethyl (E)-6-(oxiran-2-yl)hex-2-enoate (CID 139258162) is ethyl (E)-6-(oxiran-2-yl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-6-(oxiran-2-yl)hex-2-enoate?
The canonical SMILES for ethyl (E)-6-(oxiran-2-yl)hex-2-enoate is CCOC(=O)/C=C/CCCC1CO1.
What is the InChIKey of ethyl (E)-6-(oxiran-2-yl)hex-2-enoate?
The InChIKey is FUJRLXTYBKVAOL-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-12-10(11)7-5-3-4-6-9-8-13-9/h5,7,9H,2-4,6,8H2,1H3/b7-5+.
What are the key properties of ethyl (E)-6-(oxiran-2-yl)hex-2-enoate?
ethyl (E)-6-(oxiran-2-yl)hex-2-enoate has a molecular weight of 184.24 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-(oxiran-2-yl)hex-2-enoate is sourced from PubChem (CID 139258162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).