1-(2-phenylethoxy)butane-2,3-diol

C12H18O3 — CID 175116942

IUPAC1-(2-phenylethoxy)butane-2,3-diol
SMILESCC(O)C(O)COCCc1ccccc1
InChIInChI=1S/C12H18O3/c1-10(13)12(14)9-15-8-7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3
InChIKeyWJRRCLWBQVFNGE-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.99
Rot. Bonds6

About 1-(2-phenylethoxy)butane-2,3-diol

1-(2-phenylethoxy)butane-2,3-diol (PubChem CID 175116942) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(2-phenylethoxy)butane-2,3-diol.

Molecular Properties

Compound Name1-(2-phenylethoxy)butane-2,3-diol
PubChem CID175116942
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(2-phenylethoxy)butane-2,3-diol
SMILESCC(O)C(O)COCCc1ccccc1
InChIInChI=1S/C12H18O3/c1-10(13)12(14)9-15-8-7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3
InChIKeyWJRRCLWBQVFNGE-UHFFFAOYSA-N
XLogP0.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(2-phenylethoxy)propan-2-ol
CID 150542863
1-(2-phenylethoxy)-3-(propan-2-ylamino)propan-2-ol
CID 14223890
1-(2-phenylethoxy)propane-1,2-diol
CID 140994820
2-amino-3-(2-phenylethoxy)propan-1-ol
CID 77236117
2-hydroxypropyl 2-(2-phenylethoxy)ethyl carbonate
CID 130220835
(2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol
CID 134933929
(2R,3S)-1-phenoxybutane-2,3-diol
CID 91247113
(2S,3R)-1-phenoxybutane-2,3-diol
CID 91592541
2-(2-phenylethoxymethoxy)ethylbenzene
CID 14767491
[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate
CID 102004019
2-amino-3-(2-phenylethoxy)propanamide
CID 114989411
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethoxy)butane-2,3-diol?
The IUPAC name of 1-(2-phenylethoxy)butane-2,3-diol (CID 175116942) is 1-(2-phenylethoxy)butane-2,3-diol.
What is the SMILES notation for 1-(2-phenylethoxy)butane-2,3-diol?
The canonical SMILES for 1-(2-phenylethoxy)butane-2,3-diol is CC(O)C(O)COCCc1ccccc1.
What is the InChIKey of 1-(2-phenylethoxy)butane-2,3-diol?
The InChIKey is WJRRCLWBQVFNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(13)12(14)9-15-8-7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3.
What are the key properties of 1-(2-phenylethoxy)butane-2,3-diol?
1-(2-phenylethoxy)butane-2,3-diol has a molecular weight of 210.27 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethoxy)butane-2,3-diol is sourced from PubChem (CID 175116942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).