ethyl 3-ethoxyhept-2-en-6-ynoate

C11H16O3 — CID 54362934

IUPACethyl 3-ethoxyhept-2-en-6-ynoate
SMILESC#CCCC(=CC(=O)OCC)OCC
InChIInChI=1S/C11H16O3/c1-4-7-8-10(13-5-2)9-11(12)14-6-3/h1,9H,5-8H2,2-3H3
InChIKeyUNTQTOQWWTYGOZ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds6

About ethyl 3-ethoxyhept-2-en-6-ynoate

ethyl 3-ethoxyhept-2-en-6-ynoate (PubChem CID 54362934) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 3-ethoxyhept-2-en-6-ynoate.

Molecular Properties

Compound Nameethyl 3-ethoxyhept-2-en-6-ynoate
PubChem CID54362934
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 3-ethoxyhept-2-en-6-ynoate
SMILESC#CCCC(=CC(=O)OCC)OCC
InChIInChI=1S/C11H16O3/c1-4-7-8-10(13-5-2)9-11(12)14-6-3/h1,9H,5-8H2,2-3H3
InChIKeyUNTQTOQWWTYGOZ-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxyhept-2-en-6-ynoate?
The IUPAC name of ethyl 3-ethoxyhept-2-en-6-ynoate (CID 54362934) is ethyl 3-ethoxyhept-2-en-6-ynoate.
What is the SMILES notation for ethyl 3-ethoxyhept-2-en-6-ynoate?
The canonical SMILES for ethyl 3-ethoxyhept-2-en-6-ynoate is C#CCCC(=CC(=O)OCC)OCC.
What is the InChIKey of ethyl 3-ethoxyhept-2-en-6-ynoate?
The InChIKey is UNTQTOQWWTYGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-7-8-10(13-5-2)9-11(12)14-6-3/h1,9H,5-8H2,2-3H3.
What are the key properties of ethyl 3-ethoxyhept-2-en-6-ynoate?
ethyl 3-ethoxyhept-2-en-6-ynoate has a molecular weight of 196.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxyhept-2-en-6-ynoate is sourced from PubChem (CID 54362934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).