bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate

C25H72O11 — CID 158610217

IUPACbis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate
SMILESCCCCC(CC)CO.CCCCO.CCCCO.CCCO.CCO.CCO.CO.CO.O.O.O
InChIInChI=1S/C8H18O.2C4H10O.C3H8O.2C2H6O.2CH4O.3H2O/c1-3-5-6-8(4-2)7-9;2*1-2-3-4-5;1-2-3-4;2*1-2-3;2*1-2;;;/h8-9H,3-7H2,1-2H3;2*5H,2-4H2,1H3;4H,2-3H2,1H3;2*3H,2H2,1H3;2*2H,1H3;3*1H2
InChIKeyMCBKXWGNHMPEED-UHFFFAOYSA-N
MW548.84 g/mol
LogP0.88
Rot. Bonds10

About bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate

bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate (PubChem CID 158610217) has the molecular formula C25H72O11 and a molecular weight of 548.84 g/mol. Its IUPAC name is bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate.

Molecular Properties

Compound Namebis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate
PubChem CID158610217
Molecular FormulaC25H72O11
Molecular Weight548.84 g/mol
Exact Mass548.51
IUPAC Namebis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate
SMILESCCCCC(CC)CO.CCCCO.CCCCO.CCCO.CCO.CCO.CO.CO.O.O.O
InChIInChI=1S/C8H18O.2C4H10O.C3H8O.2C2H6O.2CH4O.3H2O/c1-3-5-6-8(4-2)7-9;2*1-2-3-4-5;1-2-3-4;2*1-2-3;2*1-2;;;/h8-9H,3-7H2,1-2H3;2*5H,2-4H2,1H3;4H,2-3H2,1H3;2*3H,2H2,1H3;2*2H,1H3;3*1H2
InChIKeyMCBKXWGNHMPEED-UHFFFAOYSA-N
XLogP0.88
TPSA256.34 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 50.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 74764164
2-ethylhexan-1-ol;hydron
CID 175010288
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CID 22477032
2-ethylhexan-1-ol;zirconium;trihydrochloride
CID 173397810
CID 159249113
CID 159249113
hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))
CID 173312153
2-ethylhexan-1-ol;trichlorotitanium
CID 22251739
2-ethylhexan-1-ol;2-hexyloctan-1-ol
CID 146216303
2-ethyldodecan-1-ol
CID 545553
ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene
CID 139528593
butanedioic acid;2-ethylhexan-1-ol
CID 159770263
sodium;2-ethylhexan-1-ol;sulfate
CID 20976016

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate?
The IUPAC name of bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate (CID 158610217) is bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate.
What is the SMILES notation for bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate?
The canonical SMILES for bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate is CCCCC(CC)CO.CCCCO.CCCCO.CCCO.CCO.CCO.CO.CO.O.O.O.
What is the InChIKey of bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate?
The InChIKey is MCBKXWGNHMPEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.2C4H10O.C3H8O.2C2H6O.2CH4O.3H2O/c1-3-5-6-8(4-2)7-9;2*1-2-3-4-5;1-2-3-4;2*1-2-3;2*1-2;;;/h8-9H,3-7H2,1-2H3;2*5H,2-4H2,1H3;4H,2-3H2,1H3;2*3H,2H2,1H3;2*2H,1H3;3*1H2.
What are the key properties of bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate?
bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate has a molecular weight of 548.84 g/mol, XLogP of 0.88, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate is sourced from PubChem (CID 158610217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).