2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol

C46H92O8 — CID 159010066

IUPAC2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol
SMILESCC(C)(CCCCCCCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1.CC(C)(CO)CCCC(O)CCC(O)CCCC(C)(C)CO
InChIInChI=1S/C28H54O4.C18H38O4/c1-27(2,23-31-25-17-11-15-21-29-25)19-13-9-7-5-6-8-10-14-20-28(3,4)24-32-26-18-12-16-22-30-26;1-17(2,13-19)11-5-7-15(21)9-10-16(22)8-6-12-18(3,4)14-20/h25-26H,5-24H2,1-4H3;15-16,19-22H,5-14H2,1-4H3
InChIKeyJSJIYANHXKZYTP-UHFFFAOYSA-N
MW773.23 g/mol
LogP10.89
Rot. Bonds30

About 2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol

2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol (PubChem CID 159010066) has the molecular formula C46H92O8 and a molecular weight of 773.23 g/mol. Its IUPAC name is 2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol.

Molecular Properties

Compound Name2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol
PubChem CID159010066
Molecular FormulaC46H92O8
Molecular Weight773.23 g/mol
Exact Mass772.68
IUPAC Name2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol
SMILESCC(C)(CCCCCCCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1.CC(C)(CO)CCCC(O)CCC(O)CCCC(C)(C)CO
InChIInChI=1S/C28H54O4.C18H38O4/c1-27(2,23-31-25-17-11-15-21-29-25)19-13-9-7-5-6-8-10-14-20-28(3,4)24-32-26-18-12-16-22-30-26;1-17(2,13-19)11-5-7-15(21)9-10-16(22)8-6-12-18(3,4)14-20/h25-26H,5-24H2,1-4H3;15-16,19-22H,5-14H2,1-4H3
InChIKeyJSJIYANHXKZYTP-UHFFFAOYSA-N
XLogP10.89
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.23
LogP ≤ 510.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide
CID 157116776
5,5-dimethyl-6-(oxan-2-yloxy)hexan-1-amine
CID 11586665
5,5-dimethyl-6-[(2R)-oxan-2-yl]oxyhexan-1-amine
CID 129364883
6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile
CID 129364886
2-(2,2-dimethylhexoxy)oxane;ethane
CID 142212056
(3S)-8-(oxan-2-yloxy)octane-1,3-diol
CID 11831727
2-methyl-6-(oxan-2-yloxy)hexan-2-ol
CID 10727469
CID 88913892
CID 88913892
(5R)-7-octyl-1-[(2R)-oxan-2-yl]oxypentadecan-5-ol
CID 125494842
2-(6-methylheptoxy)oxane
CID 139685112
6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol
CID 171077010
2-(20,20,20-trifluoroicosoxy)oxane;2-(20,20,20-trifluoroicosoxy)oxolane;2-(19,19,19-trifluorononadecoxy)oxane;2-(19,19,19-trifluorononadecoxy)oxolane;2-(18,18,18-trifluorooctadecoxy)oxane;2-(18,18,18-trifluorooctadecoxy)oxolane
CID 160655550

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol?
The IUPAC name of 2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol (CID 159010066) is 2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol.
What is the SMILES notation for 2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol?
The canonical SMILES for 2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol is CC(C)(CCCCCCCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1.CC(C)(CO)CCCC(O)CCC(O)CCCC(C)(C)CO.
What is the InChIKey of 2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol?
The InChIKey is JSJIYANHXKZYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4.C18H38O4/c1-27(2,23-31-25-17-11-15-21-29-25)19-13-9-7-5-6-8-10-14-20-28(3,4)24-32-26-18-12-16-22-30-26;1-17(2,13-19)11-5-7-15(21)9-10-16(22)8-6-12-18(3,4)14-20/h25-26H,5-24H2,1-4H3;15-16,19-22H,5-14H2,1-4H3.
What are the key properties of 2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol?
2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol has a molecular weight of 773.23 g/mol, XLogP of 10.89, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol is sourced from PubChem (CID 159010066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).