butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol)

C100H292O9 — CID 157138060

IUPACbutane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol)
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCO.CCCO.CCO.CCO.CCO.CCO.CCO.CO.CO
InChIInChI=1S/10C4H10.2C3H8O.4C3H8.5C2H6O.7C2H6.2CH4O.16CH4/c10*1-3-4-2;2*1-2-3-4;4*1-3-2;5*1-2-3;9*1-2;;;;;;;;;;;;;;;;/h10*3-4H2,1-2H3;2*4H,2-3H2,1H3;4*3H2,1-2H3;5*3H,2H2,1H3;7*1-2H3;2*2H,1H3;16*1H4
InChIKeyAJVYZQPPCMETFC-UHFFFAOYSA-N
MW1639.43 g/mol
LogP41.08
Rot. Bonds12

About butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol)

butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol) (PubChem CID 157138060) has the molecular formula C100H292O9 and a molecular weight of 1639.43 g/mol. Its IUPAC name is butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol).

Molecular Properties

Compound Namebutane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol)
PubChem CID157138060
Molecular FormulaC100H292O9
Molecular Weight1639.43 g/mol
Exact Mass1638.24
IUPAC Namebutane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol)
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCO.CCCO.CCO.CCO.CCO.CCO.CCO.CO.CO
InChIInChI=1S/10C4H10.2C3H8O.4C3H8.5C2H6O.7C2H6.2CH4O.16CH4/c10*1-3-4-2;2*1-2-3-4;4*1-3-2;5*1-2-3;9*1-2;;;;;;;;;;;;;;;;/h10*3-4H2,1-2H3;2*4H,2-3H2,1H3;4*3H2,1-2H3;5*3H,2H2,1H3;7*1-2H3;2*2H,1H3;16*1H4
InChIKeyAJVYZQPPCMETFC-UHFFFAOYSA-N
XLogP41.08
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001639.43
LogP ≤ 541.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol)?
The IUPAC name of butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol) (CID 157138060) is butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol).
What is the SMILES notation for butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol)?
The canonical SMILES for butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCO.CCCO.CCO.CCO.CCO.CCO.CCO.CO.CO.
What is the InChIKey of butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol)?
The InChIKey is AJVYZQPPCMETFC-UHFFFAOYSA-N. The full InChI is InChI=1S/10C4H10.2C3H8O.4C3H8.5C2H6O.7C2H6.2CH4O.16CH4/c10*1-3-4-2;2*1-2-3-4;4*1-3-2;5*1-2-3;9*1-2;;;;;;;;;;;;;;;;/h10*3-4H2,1-2H3;2*4H,2-3H2,1H3;4*3H2,1-2H3;5*3H,2H2,1H3;7*1-2H3;2*2H,1H3;16*1H4.
What are the key properties of butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol)?
butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol) has a molecular weight of 1639.43 g/mol, XLogP of 41.08, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;ethanol;methane;methanol;propane;bis(propan-1-ol) is sourced from PubChem (CID 157138060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).