pent-4-yn-2-yl (2S)-2-hydroxypropanoate

C8H12O3 — CID 131206663

IUPACpent-4-yn-2-yl (2S)-2-hydroxypropanoate
SMILESC#CCC(C)OC(=O)[C@H](C)O
InChIInChI=1S/C8H12O3/c1-4-5-6(2)11-8(10)7(3)9/h1,6-7,9H,5H2,2-3H3/t6?,7-/m0/s1
InChIKeyLHRSKIQCJCVHBQ-MLWJPKLSSA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds3

About pent-4-yn-2-yl (2S)-2-hydroxypropanoate

pent-4-yn-2-yl (2S)-2-hydroxypropanoate (PubChem CID 131206663) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is pent-4-yn-2-yl (2S)-2-hydroxypropanoate.

Molecular Properties

Compound Namepent-4-yn-2-yl (2S)-2-hydroxypropanoate
PubChem CID131206663
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namepent-4-yn-2-yl (2S)-2-hydroxypropanoate
SMILESC#CCC(C)OC(=O)[C@H](C)O
InChIInChI=1S/C8H12O3/c1-4-5-6(2)11-8(10)7(3)9/h1,6-7,9H,5H2,2-3H3/t6?,7-/m0/s1
InChIKeyLHRSKIQCJCVHBQ-MLWJPKLSSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-hydroxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 167060953
3-hydroxyhex-5-yn-2-yl carbamate
CID 175152503
1-chloroethyl 2-hydroxypropanoate
CID 151805922
2-[2-[2-(2-hydroxypropanoyloxy)propoxy]propoxy]propyl 2-hydroxypropanoate
CID 87122386
decan-2-yl 2-hydroxypropanoate
CID 118918104
pent-4-yn-2-yl 2-fluorobenzoate
CID 167882437
bis(hex-5-yn-2-yl) carbonate
CID 89437544
[(2R)-3-methylbutan-2-yl] (2R)-2-hydroxypropanoate
CID 171574297
prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 87164719
[2-[(2R)-2-hydroxypropanoyl]oxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl] (2S)-2-hydroxypropanoate
CID 76972802
bis(2-prop-2-ynylpent-4-ynyl) carbonate
CID 90390376
1-aminopent-4-yn-2-yl acetate
CID 88882221

Frequently Asked Questions

What is the IUPAC name of pent-4-yn-2-yl (2S)-2-hydroxypropanoate?
The IUPAC name of pent-4-yn-2-yl (2S)-2-hydroxypropanoate (CID 131206663) is pent-4-yn-2-yl (2S)-2-hydroxypropanoate.
What is the SMILES notation for pent-4-yn-2-yl (2S)-2-hydroxypropanoate?
The canonical SMILES for pent-4-yn-2-yl (2S)-2-hydroxypropanoate is C#CCC(C)OC(=O)[C@H](C)O.
What is the InChIKey of pent-4-yn-2-yl (2S)-2-hydroxypropanoate?
The InChIKey is LHRSKIQCJCVHBQ-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5-6(2)11-8(10)7(3)9/h1,6-7,9H,5H2,2-3H3/t6?,7-/m0/s1.
What are the key properties of pent-4-yn-2-yl (2S)-2-hydroxypropanoate?
pent-4-yn-2-yl (2S)-2-hydroxypropanoate has a molecular weight of 156.18 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-yn-2-yl (2S)-2-hydroxypropanoate is sourced from PubChem (CID 131206663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).