2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane

C22H48O6 — CID 175727571

IUPAC2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane
SMILESCCCCC(CCCC)(CCCC)C(O)(O)O.CCOC(C)(OCC)OCC
InChIInChI=1S/C14H30O3.C8H18O3/c1-4-7-10-13(11-8-5-2,12-9-6-3)14(15,16)17;1-5-9-8(4,10-6-2)11-7-3/h15-17H,4-12H2,1-3H3;5-7H2,1-4H3
InChIKeyMRKJODFRBADKOJ-UHFFFAOYSA-N
MW408.62 g/mol
LogP4.94
Rot. Bonds16

About 2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane

2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane (PubChem CID 175727571) has the molecular formula C22H48O6 and a molecular weight of 408.62 g/mol. Its IUPAC name is 2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane.

Molecular Properties

Compound Name2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane
PubChem CID175727571
Molecular FormulaC22H48O6
Molecular Weight408.62 g/mol
Exact Mass408.35
IUPAC Name2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane
SMILESCCCCC(CCCC)(CCCC)C(O)(O)O.CCOC(C)(OCC)OCC
InChIInChI=1S/C14H30O3.C8H18O3/c1-4-7-10-13(11-8-5-2,12-9-6-3)14(15,16)17;1-5-9-8(4,10-6-2)11-7-3/h15-17H,4-12H2,1-3H3;5-7H2,1-4H3
InChIKeyMRKJODFRBADKOJ-UHFFFAOYSA-N
XLogP4.94
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.62
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dibutylheptane-1,1,1-triol
CID 19424783
1-ethoxy-1,1-difluoropentane
CID 21052612
2-ethoxytetradecan-2-ol
CID 154401470
2-ethoxyhexan-2-ylsilane
CID 150368773
acetic acid;1,1,1-triethoxyethane
CID 90101940
gold;2-methylhexan-2-ol
CID 18513333
2-methylhexan-2-ol;yttrium
CID 58823506
1-(butylamino)-1-ethoxyethanol
CID 158145047
1-ethoxypentane-1,1,4,4-tetrol
CID 91379347
4-propyl-4-(triethoxymethyl)dodecane
CID 151365628
1-(5-methylnonan-5-yloxy)ethane-1,1-diol
CID 54213757
2,2-diethoxynonane
CID 89439020

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane?
The IUPAC name of 2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane (CID 175727571) is 2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane.
What is the SMILES notation for 2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane?
The canonical SMILES for 2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane is CCCCC(CCCC)(CCCC)C(O)(O)O.CCOC(C)(OCC)OCC.
What is the InChIKey of 2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane?
The InChIKey is MRKJODFRBADKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3.C8H18O3/c1-4-7-10-13(11-8-5-2,12-9-6-3)14(15,16)17;1-5-9-8(4,10-6-2)11-7-3/h15-17H,4-12H2,1-3H3;5-7H2,1-4H3.
What are the key properties of 2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane?
2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane has a molecular weight of 408.62 g/mol, XLogP of 4.94, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutylhexane-1,1,1-triol;1,1,1-triethoxyethane is sourced from PubChem (CID 175727571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).