methyl 2-acetyl-3-ethenyloctanoate

C13H22O3 — CID 132536244

IUPACmethyl 2-acetyl-3-ethenyloctanoate
SMILESC=CC(CCCCC)C(C(C)=O)C(=O)OC
InChIInChI=1S/C13H22O3/c1-5-7-8-9-11(6-2)12(10(3)14)13(15)16-4/h6,11-12H,2,5,7-9H2,1,3-4H3
InChIKeyPGVGHIRUPNRABL-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.75
Rot. Bonds8

About methyl 2-acetyl-3-ethenyloctanoate

methyl 2-acetyl-3-ethenyloctanoate (PubChem CID 132536244) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-acetyl-3-ethenyloctanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-ethenyloctanoate
PubChem CID132536244
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-acetyl-3-ethenyloctanoate
SMILESC=CC(CCCCC)C(C(C)=O)C(=O)OC
InChIInChI=1S/C13H22O3/c1-5-7-8-9-11(6-2)12(10(3)14)13(15)16-4/h6,11-12H,2,5,7-9H2,1,3-4H3
InChIKeyPGVGHIRUPNRABL-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate
CID 71514273
dimethyl 2-octa-1,7-dien-3-ylpropanedioate
CID 134981107
2-dodec-1-en-3-ylpropanedioic acid
CID 59411846
methyl 2-ethenyloctanoate
CID 12739558
dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate
CID 24977021
methyl 2-acetyloctadecanoate
CID 88766742
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl 2-fluorododecanoate
CID 86171800
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl (2S)-2-hydroxyheptanoate
CID 71444954

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-ethenyloctanoate?
The IUPAC name of methyl 2-acetyl-3-ethenyloctanoate (CID 132536244) is methyl 2-acetyl-3-ethenyloctanoate.
What is the SMILES notation for methyl 2-acetyl-3-ethenyloctanoate?
The canonical SMILES for methyl 2-acetyl-3-ethenyloctanoate is C=CC(CCCCC)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-ethenyloctanoate?
The InChIKey is PGVGHIRUPNRABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-8-9-11(6-2)12(10(3)14)13(15)16-4/h6,11-12H,2,5,7-9H2,1,3-4H3.
What are the key properties of methyl 2-acetyl-3-ethenyloctanoate?
methyl 2-acetyl-3-ethenyloctanoate has a molecular weight of 226.32 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-ethenyloctanoate is sourced from PubChem (CID 132536244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).