[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate

C9H16O3 — CID 10931886

IUPAC[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
SMILESCCC(=O)[C@@H](C)[C@@H](C)OC(C)=O
InChIInChI=1S/C9H16O3/c1-5-9(11)6(2)7(3)12-8(4)10/h6-7H,5H2,1-4H3/t6-,7+/m0/s1
InChIKeyCBRGPUHBQZQGPV-NKWVEPMBSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds4

About [(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate

[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate (PubChem CID 10931886) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
PubChem CID10931886
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
SMILESCCC(=O)[C@@H](C)[C@@H](C)OC(C)=O
InChIInChI=1S/C9H16O3/c1-5-9(11)6(2)7(3)12-8(4)10/h6-7H,5H2,1-4H3/t6-,7+/m0/s1
InChIKeyCBRGPUHBQZQGPV-NKWVEPMBSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate
CID 11715459
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
propane;propan-2-yl acetate
CID 23325886
[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate
CID 89020975
[(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate
CID 138598859
3-fluorobutan-2-yl acetate
CID 15210783
4,5,6-trimethylheptan-3-one
CID 123222791
3-methylheptan-2-yl acetate
CID 91461140
3-(iodomethyl)pentan-2-yl acetate
CID 538205
[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate
CID 11084857
[(3R,4R,6S)-4,6-dimethyl-7-oxononan-3-yl] acetate
CID 14101665
ethyl 3-acetyloxy-2-bromobutanoate
CID 12541078

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate (CID 10931886) is [(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate is CCC(=O)[C@@H](C)[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate?
The InChIKey is CBRGPUHBQZQGPV-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-9(11)6(2)7(3)12-8(4)10/h6-7H,5H2,1-4H3/t6-,7+/m0/s1.
What are the key properties of [(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate?
[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate is sourced from PubChem (CID 10931886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).