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

C12H16O4 — CID 44551081

IUPACmethyl (4S)-4-acetyloxynon-8-en-2-ynoate
SMILESC=CCCC[C@@H](C#CC(=O)OC)OC(C)=O
InChIInChI=1S/C12H16O4/c1-4-5-6-7-11(16-10(2)13)8-9-12(14)15-3/h4,11H,1,5-7H2,2-3H3/t11-/m0/s1
InChIKeyJLDGFMFGHADSHB-NSHDSACASA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds5

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

methyl (4S)-4-acetyloxynon-8-en-2-ynoate (PubChem CID 44551081) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (4S)-4-acetyloxynon-8-en-2-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-acetyloxynon-8-en-2-ynoate
PubChem CID44551081
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (4S)-4-acetyloxynon-8-en-2-ynoate
SMILESC=CCCC[C@@H](C#CC(=O)OC)OC(C)=O
InChIInChI=1S/C12H16O4/c1-4-5-6-7-11(16-10(2)13)8-9-12(14)15-3/h4,11H,1,5-7H2,2-3H3/t11-/m0/s1
InChIKeyJLDGFMFGHADSHB-NSHDSACASA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
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 methyl (4S)-4-acetyloxynon-8-en-2-ynoate?
The IUPAC name of methyl (4S)-4-acetyloxynon-8-en-2-ynoate (CID 44551081) is methyl (4S)-4-acetyloxynon-8-en-2-ynoate.
What is the SMILES notation for methyl (4S)-4-acetyloxynon-8-en-2-ynoate?
The canonical SMILES for methyl (4S)-4-acetyloxynon-8-en-2-ynoate is C=CCCC[C@@H](C#CC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (4S)-4-acetyloxynon-8-en-2-ynoate?
The InChIKey is JLDGFMFGHADSHB-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-6-7-11(16-10(2)13)8-9-12(14)15-3/h4,11H,1,5-7H2,2-3H3/t11-/m0/s1.
What are the key properties of methyl (4S)-4-acetyloxynon-8-en-2-ynoate?
methyl (4S)-4-acetyloxynon-8-en-2-ynoate has a molecular weight of 224.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-acetyloxynon-8-en-2-ynoate is sourced from PubChem (CID 44551081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).