[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate

C11H20O3 — CID 11084857

IUPAC[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate
SMILESCCC(=O)O[C@@H](CC)[C@@H](C)C(=O)CC
InChIInChI=1S/C11H20O3/c1-5-9(12)8(4)10(6-2)14-11(13)7-3/h8,10H,5-7H2,1-4H3/t8-,10-/m0/s1
InChIKeyIEKDESNQYVLALR-WPRPVWTQSA-N
MW200.28 g/mol
LogP2.33
Rot. Bonds6

About [(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate

[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate (PubChem CID 11084857) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is [(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate.

Molecular Properties

Compound Name[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate
PubChem CID11084857
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate
SMILESCCC(=O)O[C@@H](CC)[C@@H](C)C(=O)CC
InChIInChI=1S/C11H20O3/c1-5-9(12)8(4)10(6-2)14-11(13)7-3/h8,10H,5-7H2,1-4H3/t8-,10-/m0/s1
InChIKeyIEKDESNQYVLALR-WPRPVWTQSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 175484929
3-propanoyloxybutan-2-yl propanoate
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[(2S)-1,3-dihydroxybutan-2-yl] propanoate
CID 89114249
[(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate
CID 11652238
[(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate
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(4R,5S)-5-hydroxy-4-methylheptan-3-one
CID 10986363
propan-2-one;propan-2-yl propanoate
CID 161266557
[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
CID 10931886
butan-2-yl propanoate;sulfur dioxide
CID 159892772
[(2R)-1,1,1-trichloropropan-2-yl] propanoate
CID 6933249
CID 123811776
CID 123811776
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate?
The IUPAC name of [(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate (CID 11084857) is [(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate.
What is the SMILES notation for [(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate?
The canonical SMILES for [(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate is CCC(=O)O[C@@H](CC)[C@@H](C)C(=O)CC.
What is the InChIKey of [(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate?
The InChIKey is IEKDESNQYVLALR-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-9(12)8(4)10(6-2)14-11(13)7-3/h8,10H,5-7H2,1-4H3/t8-,10-/m0/s1.
What are the key properties of [(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate?
[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate has a molecular weight of 200.28 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate is sourced from PubChem (CID 11084857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).