[(2S)-1,3-dihydroxybutan-2-yl] propanoate

C7H14O4 — CID 89114249

IUPAC[(2S)-1,3-dihydroxybutan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](CO)C(C)O
InChIInChI=1S/C7H14O4/c1-3-7(10)11-6(4-8)5(2)9/h5-6,8-9H,3-4H2,1-2H3/t5?,6-/m0/s1
InChIKeySROUUMQERGRXEP-GDVGLLTNSA-N
MW162.18 g/mol
LogP-0.32
Rot. Bonds4

About [(2S)-1,3-dihydroxybutan-2-yl] propanoate

[(2S)-1,3-dihydroxybutan-2-yl] propanoate (PubChem CID 89114249) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is [(2S)-1,3-dihydroxybutan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S)-1,3-dihydroxybutan-2-yl] propanoate
PubChem CID89114249
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name[(2S)-1,3-dihydroxybutan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](CO)C(C)O
InChIInChI=1S/C7H14O4/c1-3-7(10)11-6(4-8)5(2)9/h5-6,8-9H,3-4H2,1-2H3/t5?,6-/m0/s1
InChIKeySROUUMQERGRXEP-GDVGLLTNSA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R)-1,3-dihydroxybutan-2-yl] 2-hydroxyacetate
CID 89488956
CID 123811776
CID 123811776
1,3-dihydroxybutan-2-yl 12-oxotridecanoate
CID 164800880
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate
CID 54349209
[(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate
CID 147402062
[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
CID 102116279
3-propanoyloxybutan-2-yl propanoate
CID 14494224
[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate
CID 58083796
[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate
CID 86308050
[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate
CID 11084857
propan-2-one;propan-2-yl propanoate
CID 161266557
[(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate
CID 154935667

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,3-dihydroxybutan-2-yl] propanoate?
The IUPAC name of [(2S)-1,3-dihydroxybutan-2-yl] propanoate (CID 89114249) is [(2S)-1,3-dihydroxybutan-2-yl] propanoate.
What is the SMILES notation for [(2S)-1,3-dihydroxybutan-2-yl] propanoate?
The canonical SMILES for [(2S)-1,3-dihydroxybutan-2-yl] propanoate is CCC(=O)O[C@@H](CO)C(C)O.
What is the InChIKey of [(2S)-1,3-dihydroxybutan-2-yl] propanoate?
The InChIKey is SROUUMQERGRXEP-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H14O4/c1-3-7(10)11-6(4-8)5(2)9/h5-6,8-9H,3-4H2,1-2H3/t5?,6-/m0/s1.
What are the key properties of [(2S)-1,3-dihydroxybutan-2-yl] propanoate?
[(2S)-1,3-dihydroxybutan-2-yl] propanoate has a molecular weight of 162.18 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,3-dihydroxybutan-2-yl] propanoate is sourced from PubChem (CID 89114249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).