ethyl (4S)-4-acetyloxynon-8-en-2-ynoate

C13H18O4 — CID 44551082

IUPACethyl (4S)-4-acetyloxynon-8-en-2-ynoate
SMILESC=CCCC[C@@H](C#CC(=O)OCC)OC(C)=O
InChIInChI=1S/C13H18O4/c1-4-6-7-8-12(17-11(3)14)9-10-13(15)16-5-2/h4,12H,1,5-8H2,2-3H3/t12-/m0/s1
InChIKeyGITVRISEGJTNJQ-LBPRGKRZSA-N
MW238.28 g/mol
LogP1.84
Rot. Bonds6

About ethyl (4S)-4-acetyloxynon-8-en-2-ynoate

ethyl (4S)-4-acetyloxynon-8-en-2-ynoate (PubChem CID 44551082) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (4S)-4-acetyloxynon-8-en-2-ynoate.

Molecular Properties

Compound Nameethyl (4S)-4-acetyloxynon-8-en-2-ynoate
PubChem CID44551082
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (4S)-4-acetyloxynon-8-en-2-ynoate
SMILESC=CCCC[C@@H](C#CC(=O)OCC)OC(C)=O
InChIInChI=1S/C13H18O4/c1-4-6-7-8-12(17-11(3)14)9-10-13(15)16-5-2/h4,12H,1,5-8H2,2-3H3/t12-/m0/s1
InChIKeyGITVRISEGJTNJQ-LBPRGKRZSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-acetyloxynon-8-en-2-ynoate?
The IUPAC name of ethyl (4S)-4-acetyloxynon-8-en-2-ynoate (CID 44551082) is ethyl (4S)-4-acetyloxynon-8-en-2-ynoate.
What is the SMILES notation for ethyl (4S)-4-acetyloxynon-8-en-2-ynoate?
The canonical SMILES for ethyl (4S)-4-acetyloxynon-8-en-2-ynoate is C=CCCC[C@@H](C#CC(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl (4S)-4-acetyloxynon-8-en-2-ynoate?
The InChIKey is GITVRISEGJTNJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-6-7-8-12(17-11(3)14)9-10-13(15)16-5-2/h4,12H,1,5-8H2,2-3H3/t12-/m0/s1.
What are the key properties of ethyl (4S)-4-acetyloxynon-8-en-2-ynoate?
ethyl (4S)-4-acetyloxynon-8-en-2-ynoate has a molecular weight of 238.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-acetyloxynon-8-en-2-ynoate is sourced from PubChem (CID 44551082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).