21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane

C27H52O11 — CID 10506912

IUPAC21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane
SMILESCCCCOCC1(OCCOC2CCCCO2)COCCOCCOCCOCCOCCOCCOC1
InChIInChI=1S/C27H52O11/c1-2-3-7-33-23-27(38-22-21-37-26-6-4-5-8-36-26)24-34-19-17-31-15-13-29-11-9-28-10-12-30-14-16-32-18-20-35-25-27/h26H,2-25H2,1H3
InChIKeyGJFGCPCZXSWCHA-UHFFFAOYSA-N
MW552.70 g/mol
LogP2.23
Rot. Bonds10

About 21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane

21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane (PubChem CID 10506912) has the molecular formula C27H52O11 and a molecular weight of 552.70 g/mol. Its IUPAC name is 21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane.

Molecular Properties

Compound Name21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane
PubChem CID10506912
Molecular FormulaC27H52O11
Molecular Weight552.70 g/mol
Exact Mass552.35
IUPAC Name21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane
SMILESCCCCOCC1(OCCOC2CCCCO2)COCCOCCOCCOCCOCCOCCOC1
InChIInChI=1S/C27H52O11/c1-2-3-7-33-23-27(38-22-21-37-26-6-4-5-8-36-26)24-34-19-17-31-15-13-29-11-9-28-10-12-30-14-16-32-18-20-35-25-27/h26H,2-25H2,1H3
InChIKeyGJFGCPCZXSWCHA-UHFFFAOYSA-N
XLogP2.23
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane
CID 10602935
2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 11410911
15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane
CID 10575221
2-octacosoxyoxane
CID 11214102
2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid
CID 102241940
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[10-(2-butylcyclopropen-1-yl)decoxy]oxane
CID 10688292
2-[2-(oxan-2-yloxy)ethoxy]ethanol;2-(2-propoxyethoxy)oxane
CID 160999917
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
2-[(E)-dec-3-enoxy]oxane
CID 15649194

Frequently Asked Questions

What is the IUPAC name of 21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane?
The IUPAC name of 21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane (CID 10506912) is 21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane.
What is the SMILES notation for 21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane?
The canonical SMILES for 21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane is CCCCOCC1(OCCOC2CCCCO2)COCCOCCOCCOCCOCCOCCOC1.
What is the InChIKey of 21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane?
The InChIKey is GJFGCPCZXSWCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O11/c1-2-3-7-33-23-27(38-22-21-37-26-6-4-5-8-36-26)24-34-19-17-31-15-13-29-11-9-28-10-12-30-14-16-32-18-20-35-25-27/h26H,2-25H2,1H3.
What are the key properties of 21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane?
21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane has a molecular weight of 552.70 g/mol, XLogP of 2.23, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane is sourced from PubChem (CID 10506912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).