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

C11H18O3 — CID 101004439

IUPACmethyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate
SMILESC=C[C@H](CCC)[C@H](C)C(=O)C(=O)OC
InChIInChI=1S/C11H18O3/c1-5-7-9(6-2)8(3)10(12)11(13)14-4/h6,8-9H,2,5,7H2,1,3-4H3/t8-,9+/m0/s1
InChIKeyCRUSWEHLIQHOTE-DTWKUNHWSA-N
MW198.26 g/mol
LogP1.97
Rot. Bonds6

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

methyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate (PubChem CID 101004439) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate
PubChem CID101004439
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate
SMILESC=C[C@H](CCC)[C@H](C)C(=O)C(=O)OC
InChIInChI=1S/C11H18O3/c1-5-7-9(6-2)8(3)10(12)11(13)14-4/h6,8-9H,2,5,7H2,1,3-4H3/t8-,9+/m0/s1
InChIKeyCRUSWEHLIQHOTE-DTWKUNHWSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.97
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-methyl-2-oxoheptanoate?
The IUPAC name of methyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate (CID 101004439) is methyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate.
What is the SMILES notation for methyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate?
The canonical SMILES for methyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate is C=C[C@H](CCC)[C@H](C)C(=O)C(=O)OC.
What is the InChIKey of methyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate?
The InChIKey is CRUSWEHLIQHOTE-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7-9(6-2)8(3)10(12)11(13)14-4/h6,8-9H,2,5,7H2,1,3-4H3/t8-,9+/m0/s1.
What are the key properties of methyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate?
methyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate has a molecular weight of 198.26 g/mol, XLogP of 1.97, 6 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-methyl-2-oxoheptanoate is sourced from PubChem (CID 101004439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).