(2R,3S)-3-hexadecoxybutane-1,2-diol

C20H42O3 — CID 14233165

IUPAC(2R,3S)-3-hexadecoxybutane-1,2-diol
SMILESCCCCCCCCCCCCCCCCO[C@@H](C)[C@H](O)CO
InChIInChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19(2)20(22)18-21/h19-22H,3-18H2,1-2H3/t19-,20+/m0/s1
InChIKeyIFOGBWUDRUJLAL-VQTJNVASSA-N
MW330.55 g/mol
LogP5.23
Rot. Bonds18

About (2R,3S)-3-hexadecoxybutane-1,2-diol

(2R,3S)-3-hexadecoxybutane-1,2-diol (PubChem CID 14233165) has the molecular formula C20H42O3 and a molecular weight of 330.55 g/mol. Its IUPAC name is (2R,3S)-3-hexadecoxybutane-1,2-diol.

Molecular Properties

Compound Name(2R,3S)-3-hexadecoxybutane-1,2-diol
PubChem CID14233165
Molecular FormulaC20H42O3
Molecular Weight330.55 g/mol
Exact Mass330.31
IUPAC Name(2R,3S)-3-hexadecoxybutane-1,2-diol
SMILESCCCCCCCCCCCCCCCCO[C@@H](C)[C@H](O)CO
InChIInChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19(2)20(22)18-21/h19-22H,3-18H2,1-2H3/t19-,20+/m0/s1
InChIKeyIFOGBWUDRUJLAL-VQTJNVASSA-N
XLogP5.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.55
LogP ≤ 55.23
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-hexadecoxypropane-1,2,3-triol
CID 22599446
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
methane;2-octadecoxypropan-1-ol
CID 178185801
3-dodecoxypentadecane-1,2-diol
CID 87070951
1-heptacontoxyethanol
CID 169098461
2-[2-[2-[2-(2-octadecoxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 11478535
2-[2-[2-[2-(2-decoxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 139973297
2-(2-heptoxypropoxy)propan-1-ol
CID 90302123
2-[2-(2-tetradecoxypropoxy)propoxy]propan-1-ol
CID 11234638
2-[2-(2-hexoxypropoxy)propoxy]propan-1-ol
CID 87247027
3-hexoxy-4,5-dihydroxypentan-2-one
CID 175582035
2-hexadecoxypropane-1,3-diol
CID 12924931

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hexadecoxybutane-1,2-diol?
The IUPAC name of (2R,3S)-3-hexadecoxybutane-1,2-diol (CID 14233165) is (2R,3S)-3-hexadecoxybutane-1,2-diol.
What is the SMILES notation for (2R,3S)-3-hexadecoxybutane-1,2-diol?
The canonical SMILES for (2R,3S)-3-hexadecoxybutane-1,2-diol is CCCCCCCCCCCCCCCCO[C@@H](C)[C@H](O)CO.
What is the InChIKey of (2R,3S)-3-hexadecoxybutane-1,2-diol?
The InChIKey is IFOGBWUDRUJLAL-VQTJNVASSA-N. The full InChI is InChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19(2)20(22)18-21/h19-22H,3-18H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-3-hexadecoxybutane-1,2-diol?
(2R,3S)-3-hexadecoxybutane-1,2-diol has a molecular weight of 330.55 g/mol, XLogP of 5.23, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hexadecoxybutane-1,2-diol is sourced from PubChem (CID 14233165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).