methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate

C12H20O3 — CID 102520103

IUPACmethyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate
SMILESC=C[C@H](CCC)[C@H](CC)C(=O)C(=O)OC
InChIInChI=1S/C12H20O3/c1-5-8-9(6-2)10(7-3)11(13)12(14)15-4/h6,9-10H,2,5,7-8H2,1,3-4H3/t9-,10+/m1/s1
InChIKeyDVCWCUNDKAXTCE-ZJUUUORDSA-N
MW212.29 g/mol
LogP2.36
Rot. Bonds7

About methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate

methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate (PubChem CID 102520103) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate
PubChem CID102520103
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate
SMILESC=C[C@H](CCC)[C@H](CC)C(=O)C(=O)OC
InChIInChI=1S/C12H20O3/c1-5-8-9(6-2)10(7-3)11(13)12(14)15-4/h6,9-10H,2,5,7-8H2,1,3-4H3/t9-,10+/m1/s1
InChIKeyDVCWCUNDKAXTCE-ZJUUUORDSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate?
The IUPAC name of methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate (CID 102520103) is methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate.
What is the SMILES notation for methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate?
The canonical SMILES for methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate is C=C[C@H](CCC)[C@H](CC)C(=O)C(=O)OC.
What is the InChIKey of methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate?
The InChIKey is DVCWCUNDKAXTCE-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-8-9(6-2)10(7-3)11(13)12(14)15-4/h6,9-10H,2,5,7-8H2,1,3-4H3/t9-,10+/m1/s1.
What are the key properties of methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate?
methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate has a molecular weight of 212.29 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate is sourced from PubChem (CID 102520103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).