1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate

C21H42O7 — CID 166858964

IUPAC1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate
SMILESCCC(O)COCC(CC)(COCC(CC)OC(=O)O)COCC(C)(C)CC
InChIInChI=1S/C21H42O7/c1-7-17(22)11-25-14-21(10-4,16-27-13-20(5,6)9-3)15-26-12-18(8-2)28-19(23)24/h17-18,22H,7-16H2,1-6H3,(H,23,24)
InChIKeyBVMPIJCJKFWVDP-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.11
Rot. Bonds17

About 1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate

1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate (PubChem CID 166858964) has the molecular formula C21H42O7 and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate
PubChem CID166858964
Molecular FormulaC21H42O7
Molecular Weight406.56 g/mol
Exact Mass406.29
IUPAC Name1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate
SMILESCCC(O)COCC(CC)(COCC(CC)OC(=O)O)COCC(C)(C)CC
InChIInChI=1S/C21H42O7/c1-7-17(22)11-25-14-21(10-4,16-27-13-20(5,6)9-3)15-26-12-18(8-2)28-19(23)24/h17-18,22H,7-16H2,1-6H3,(H,23,24)
InChIKeyBVMPIJCJKFWVDP-UHFFFAOYSA-N
XLogP4.11
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol
CID 118403092
2,2-bis(2-hydroxybutoxymethyl)butan-1-ol
CID 164930760
2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)
CID 167586490
1-(2-amino-2-methylpropoxy)butan-2-ol
CID 106939915
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol
CID 159453764
3-[3-[3-[2-[[2-[2,3-bis(2,3-dihydroxypropoxy)propoxy]-3-[2-(2,3-dihydroxypropoxy)-3-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]propoxy]methyl]-2-[[3-[2-(2,3-dihydroxypropoxy)-3-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]-2-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]propoxy]methyl]butoxy]-2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 155644548
[1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate
CID 132553196
3-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]propanoic acid
CID 163504647
1-diethylphosphoryloxy-3-[3-(3-diethylphosphoryloxy-2-hydroxypropoxy)-2,2-dimethylpropoxy]propan-2-ol
CID 169009446
1-[2,3-bis(2-hydroxybutoxy)propoxy]butan-2-ol
CID 22947936
3-[[2-[[2-(2,2-diethylbutoxymethyl)-2-ethylbutoxy]methyl]-2-ethylbutoxy]methyl]-3-ethylpentane
CID 129159634
2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol
CID 135274617

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate?
The IUPAC name of 1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate (CID 166858964) is 1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate.
What is the SMILES notation for 1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate?
The canonical SMILES for 1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate is CCC(O)COCC(CC)(COCC(CC)OC(=O)O)COCC(C)(C)CC.
What is the InChIKey of 1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate?
The InChIKey is BVMPIJCJKFWVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O7/c1-7-17(22)11-25-14-21(10-4,16-27-13-20(5,6)9-3)15-26-12-18(8-2)28-19(23)24/h17-18,22H,7-16H2,1-6H3,(H,23,24).
What are the key properties of 1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate?
1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate has a molecular weight of 406.56 g/mol, XLogP of 4.11, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate is sourced from PubChem (CID 166858964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).