4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol

C13H16O3 — CID 174922718

IUPAC4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol
SMILESC#C[C@H](OCC(O)CCO)c1ccccc1
InChIInChI=1S/C13H16O3/c1-2-13(11-6-4-3-5-7-11)16-10-12(15)8-9-14/h1,3-7,12-15H,8-10H2/t12?,13-/m0/s1
InChIKeyPJWARSTZGSDRRL-ABLWVSNPSA-N
MW220.27 g/mol
LogP1.12
Rot. Bonds6

About 4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol

4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol (PubChem CID 174922718) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol.

Molecular Properties

Compound Name4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol
PubChem CID174922718
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol
SMILESC#C[C@H](OCC(O)CCO)c1ccccc1
InChIInChI=1S/C13H16O3/c1-2-13(11-6-4-3-5-7-11)16-10-12(15)8-9-14/h1,3-7,12-15H,8-10H2/t12?,13-/m0/s1
InChIKeyPJWARSTZGSDRRL-ABLWVSNPSA-N
XLogP1.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylmethoxyprop-2-ynyl]benzene
CID 177433534
2-methyl-1-(1-phenylprop-2-ynoxy)propan-2-ol
CID 174922724
4-trityloxybutane-1,3-diol
CID 14027583
1-phenylpropane-1,3-diol
CID 572059
1-phenylpropane-1,3-diol;hydrobromide
CID 68975268
2-[1-(3-chlorophenyl)prop-2-ynoxy]ethanol
CID 174923221
3-(1-phenylbutoxy)propane-1,2-diol
CID 175154206
[4-[dimethyl(1-phenylprop-2-ynoxy)silyl]phenyl]-dimethyl-(1-phenylprop-2-ynoxy)silane
CID 71389166
1-ethenoxyprop-2-ynylbenzene
CID 71418172
2-(1-pyridin-3-ylprop-2-ynoxy)ethanol
CID 174923212
3-(1-phenylpropoxy)propane-1,2-diol
CID 134964704
(4S)-5-phenylmethoxypentane-1,4-diol
CID 13181690

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol?
The IUPAC name of 4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol (CID 174922718) is 4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol.
What is the SMILES notation for 4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol?
The canonical SMILES for 4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol is C#C[C@H](OCC(O)CCO)c1ccccc1.
What is the InChIKey of 4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol?
The InChIKey is PJWARSTZGSDRRL-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-13(11-6-4-3-5-7-11)16-10-12(15)8-9-14/h1,3-7,12-15H,8-10H2/t12?,13-/m0/s1.
What are the key properties of 4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol?
4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol has a molecular weight of 220.27 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol is sourced from PubChem (CID 174922718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).