4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol

C7H12O3 — CID 51418891

IUPAC4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol
SMILESC[C@H](O)COCC#CCO
InChIInChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3/t7-/m0/s1
InChIKeyGFDLMAQAFYECMB-ZETCQYMHSA-N
MW144.17 g/mol
LogP-0.62
Rot. Bonds3

About 4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol

4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol (PubChem CID 51418891) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol
PubChem CID51418891
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol
SMILESC[C@H](O)COCC#CCO
InChIInChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3/t7-/m0/s1
InChIKeyGFDLMAQAFYECMB-ZETCQYMHSA-N
XLogP-0.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-2-hydroxypropoxy]-2-methylpent-3-yn-2-ol
CID 40543849
(2S)-1-[(2S)-2-hydroxypropoxy]propan-2-ol
CID 6950271
1-(2-hydroxyethoxy)propan-2-ol
CID 19360868
1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
CID 86587580
2-(2-hydroxyethoxy)ethanol;1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol
CID 161004910
2-(hydroxymethyl)-2-(2-hydroxypropoxymethyl)propane-1,3-diol
CID 21493299
1-(2,2-difluoroethoxy)propan-2-ol
CID 82006687
5-(2-hydroxypropoxy)pentan-1-ol
CID 14473456
1-ethoxypropan-2-ol;N-methylmethanamine
CID 88607316
3-(2-hydroxypropoxy)propane-1,1-diol
CID 88599165
butan-1-ol;1-ethoxypropan-2-ol
CID 158715656
1-(2-aminoethoxy)propan-2-ol;hydrochloride
CID 86645518

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol?
The IUPAC name of 4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol (CID 51418891) is 4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol.
What is the SMILES notation for 4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol?
The canonical SMILES for 4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol is C[C@H](O)COCC#CCO.
What is the InChIKey of 4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol?
The InChIKey is GFDLMAQAFYECMB-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3/t7-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol?
4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol has a molecular weight of 144.17 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxypropoxy]but-2-yn-1-ol is sourced from PubChem (CID 51418891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).