(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol

C25H52O3 — CID 163881476

IUPAC(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCC(C)C
InChIInChI=1S/C25H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23-25(21-26)28-22-24(2)3/h24-26H,4-23H2,1-3H3/t25-/m0/s1
InChIKeyZOWIRPYWHTUONK-VWLOTQADSA-N
MW400.69 g/mol
LogP7.30
Rot. Bonds23

About (2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol

(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol (PubChem CID 163881476) has the molecular formula C25H52O3 and a molecular weight of 400.69 g/mol. Its IUPAC name is (2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol.

Molecular Properties

Compound Name(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
PubChem CID163881476
Molecular FormulaC25H52O3
Molecular Weight400.69 g/mol
Exact Mass400.39
IUPAC Name(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCC(C)C
InChIInChI=1S/C25H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23-25(21-26)28-22-24(2)3/h24-26H,4-23H2,1-3H3/t25-/m0/s1
InChIKeyZOWIRPYWHTUONK-VWLOTQADSA-N
XLogP7.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402
(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol
CID 42626796
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol?
The IUPAC name of (2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol (CID 163881476) is (2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol.
What is the SMILES notation for (2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol?
The canonical SMILES for (2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCC(C)C.
What is the InChIKey of (2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol?
The InChIKey is ZOWIRPYWHTUONK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23-25(21-26)28-22-24(2)3/h24-26H,4-23H2,1-3H3/t25-/m0/s1.
What are the key properties of (2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol?
(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol has a molecular weight of 400.69 g/mol, XLogP of 7.30, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol is sourced from PubChem (CID 163881476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).