[(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate

C12H18O5 — CID 10490338

IUPAC[(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate
SMILESCOC(=O)O[C@@H](C)/C=C/CC(C(C)=O)C(C)=O
InChIInChI=1S/C12H18O5/c1-8(17-12(15)16-4)6-5-7-11(9(2)13)10(3)14/h5-6,8,11H,7H2,1-4H3/b6-5+/t8-/m0/s1
InChIKeyBFOAIERVPDEYGI-GJIOHYHPSA-N
MW242.27 g/mol
LogP1.90
Rot. Bonds6

About [(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate

[(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate (PubChem CID 10490338) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate.

Molecular Properties

Compound Name[(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate
PubChem CID10490338
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate
SMILESCOC(=O)O[C@@H](C)/C=C/CC(C(C)=O)C(C)=O
InChIInChI=1S/C12H18O5/c1-8(17-12(15)16-4)6-5-7-11(9(2)13)10(3)14/h5-6,8,11H,7H2,1-4H3/b6-5+/t8-/m0/s1
InChIKeyBFOAIERVPDEYGI-GJIOHYHPSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 11265242
CID 11265242
CID 101254294
CID 101254294
CID 54487685
CID 54487685
CID 88928640
CID 88928640
CID 121432038
CID 121432038
CID 11437925
CID 11437925
CID 101112074
CID 101112074
CID 101578997
CID 101578997
CID 102297919
CID 102297919
CID 161758939
CID 161758939

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate?
The IUPAC name of [(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate (CID 10490338) is [(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate.
What is the SMILES notation for [(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate?
The canonical SMILES for [(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate is COC(=O)O[C@@H](C)/C=C/CC(C(C)=O)C(C)=O.
What is the InChIKey of [(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate?
The InChIKey is BFOAIERVPDEYGI-GJIOHYHPSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(17-12(15)16-4)6-5-7-11(9(2)13)10(3)14/h5-6,8,11H,7H2,1-4H3/b6-5+/t8-/m0/s1.
What are the key properties of [(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate?
[(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate has a molecular weight of 242.27 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate is sourced from PubChem (CID 10490338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).