2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane

C30H56O12 — CID 11410911

IUPAC2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
SMILESCC1(COCCOC2CCCCO2)COCCOCCOCC(C)(COCCOC2CCCCO2)OCCOCCO1
InChIInChI=1S/C30H56O12/c1-29(25-35-15-19-39-27-7-3-5-9-37-27)23-33-13-11-31-12-14-34-24-30(2,42-22-18-32-17-21-41-29)26-36-16-20-40-28-8-4-6-10-38-28/h27-28H,3-26H2,1-2H3
InChIKeyYGQQLKDUEUIRSI-UHFFFAOYSA-N
MW608.77 g/mol
LogP2.74
Rot. Bonds12

About 2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane

2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane (PubChem CID 11410911) has the molecular formula C30H56O12 and a molecular weight of 608.77 g/mol. Its IUPAC name is 2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane.

Molecular Properties

Compound Name2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
PubChem CID11410911
Molecular FormulaC30H56O12
Molecular Weight608.77 g/mol
Exact Mass608.38
IUPAC Name2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
SMILESCC1(COCCOC2CCCCO2)COCCOCCOCC(C)(COCCOC2CCCCO2)OCCOCCO1
InChIInChI=1S/C30H56O12/c1-29(25-35-15-19-39-27-7-3-5-9-37-27)23-33-13-11-31-12-14-34-24-30(2,42-22-18-32-17-21-41-29)26-36-16-20-40-28-8-4-6-10-38-28/h27-28H,3-26H2,1-2H3
InChIKeyYGQQLKDUEUIRSI-UHFFFAOYSA-N
XLogP2.74
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxymethyl)-2-methyl-1,4,7,10-tetraoxacyclododecane
CID 102268049
21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane
CID 10506912
2-[(2-methyloxiran-2-yl)methoxy]oxane
CID 71425923
18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane
CID 10602935
2-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]oxolane
CID 70907878
2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane
CID 11181986
2-[2-[2-[2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 10646224
2-[2-(cyclopropylmethoxy)ethoxy]oxane
CID 66652846
2-[2-[2-[2-[2-[(2S)-oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 124522873
2-[2-[2-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 119058274
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924

Frequently Asked Questions

What is the IUPAC name of 2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The IUPAC name of 2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane (CID 11410911) is 2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane.
What is the SMILES notation for 2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The canonical SMILES for 2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane is CC1(COCCOC2CCCCO2)COCCOCCOCC(C)(COCCOC2CCCCO2)OCCOCCO1.
What is the InChIKey of 2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The InChIKey is YGQQLKDUEUIRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O12/c1-29(25-35-15-19-39-27-7-3-5-9-37-27)23-33-13-11-31-12-14-34-24-30(2,42-22-18-32-17-21-41-29)26-36-16-20-40-28-8-4-6-10-38-28/h27-28H,3-26H2,1-2H3.
What are the key properties of 2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane has a molecular weight of 608.77 g/mol, XLogP of 2.74, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane is sourced from PubChem (CID 11410911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).