[(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate

C12H20O3 — CID 11715459

IUPAC[(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate
SMILESC=C[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)CC
InChIInChI=1S/C12H20O3/c1-6-8(3)12(15-10(5)13)9(4)11(14)7-2/h6,8-9,12H,1,7H2,2-5H3/t8-,9-,12-/m0/s1
InChIKeyQLIVHWJPLCECOF-AUTRQRHGSA-N
MW212.29 g/mol
LogP2.36
Rot. Bonds6

About [(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate

[(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate (PubChem CID 11715459) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate
PubChem CID11715459
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate
SMILESC=C[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)CC
InChIInChI=1S/C12H20O3/c1-6-8(3)12(15-10(5)13)9(4)11(14)7-2/h6,8-9,12H,1,7H2,2-5H3/t8-,9-,12-/m0/s1
InChIKeyQLIVHWJPLCECOF-AUTRQRHGSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
CID 10931886
4-but-3-en-2-ylheptane-3,5-dione
CID 21490479
(4-acetyloxy-5-methylhex-1-en-3-yl) acetate
CID 123347745
[(2R)-but-3-en-2-yl] acetate
CID 11378468
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
[(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate
CID 10775098
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
4-hydroxypent-1-en-3-yl acetate
CID 130149697
(4S,5R)-4,6-dimethyl-5-trimethylsilyloxyheptan-3-one
CID 11701394
ethyl 2-fluoro-3-methylpent-4-enoate
CID 86259333
(3S,4S)-3,4-dimethylnon-1-en-5-one
CID 15415993
3-acetyloxypent-4-enyl acetate
CID 12815001

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate?
The IUPAC name of [(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate (CID 11715459) is [(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate is C=C[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)CC.
What is the InChIKey of [(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate?
The InChIKey is QLIVHWJPLCECOF-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-8(3)12(15-10(5)13)9(4)11(14)7-2/h6,8-9,12H,1,7H2,2-5H3/t8-,9-,12-/m0/s1.
What are the key properties of [(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate?
[(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate is sourced from PubChem (CID 11715459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).