1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane

C25H52O4 — CID 126614147

IUPAC1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOC(COC)COCCOC
InChIInChI=1S/C25H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-25(23-27-3)24-28-22-21-26-2/h25H,4-24H2,1-3H3
InChIKeyCTSYYJXKJQPOHQ-UHFFFAOYSA-N
MW416.69 g/mol
LogP6.94
Rot. Bonds25

About 1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane

1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane (PubChem CID 126614147) has the molecular formula C25H52O4 and a molecular weight of 416.69 g/mol. Its IUPAC name is 1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane.

Molecular Properties

Compound Name1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
PubChem CID126614147
Molecular FormulaC25H52O4
Molecular Weight416.69 g/mol
Exact Mass416.39
IUPAC Name1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOC(COC)COCCOC
InChIInChI=1S/C25H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-25(23-27-3)24-28-22-21-26-2/h25H,4-24H2,1-3H3
InChIKeyCTSYYJXKJQPOHQ-UHFFFAOYSA-N
XLogP6.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-methoxyethoxy)butan-2-yloxy]pentane
CID 165154265
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
[(2R)-2,3-dihexadecoxypropyl] 3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 170658360
2-(2-methoxyethoxy)ethyl 3-[(2R)-2,3-didodecoxypropoxy]propanoate
CID 170658328
1-methoxy-10-(4-octoxy-2-pentoxybutoxy)decane
CID 102089285
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
CID 126609134
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane?
The IUPAC name of 1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane (CID 126614147) is 1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane.
What is the SMILES notation for 1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane?
The canonical SMILES for 1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane is CCCCCCCCCCCCCCCCCCOC(COC)COCCOC.
What is the InChIKey of 1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane?
The InChIKey is CTSYYJXKJQPOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-25(23-27-3)24-28-22-21-26-2/h25H,4-24H2,1-3H3.
What are the key properties of 1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane?
1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane has a molecular weight of 416.69 g/mol, XLogP of 6.94, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane is sourced from PubChem (CID 126614147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).