methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol)

C43H104O4 — CID 161275030

IUPACmethane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol)
SMILESC.C.C.C.C.CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(O)C(C)(C)C.COC(C(C)(C)C)C(C)(C)C.COC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/2C10H22O.2C9H20O.5CH4/c2*1-9(2,3)8(11-7)10(4,5)6;2*1-8(2,3)7(10)9(4,5)6;;;;;/h2*8H,1-7H3;2*7,10H,1-6H3;5*1H4
InChIKeyVEIBLGRPQCVKPU-UHFFFAOYSA-N
MW685.30 g/mol
LogP14.25
Rot. Bonds2

About methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol)

methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol) (PubChem CID 161275030) has the molecular formula C43H104O4 and a molecular weight of 685.30 g/mol. Its IUPAC name is methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol).

Molecular Properties

Compound Namemethane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol)
PubChem CID161275030
Molecular FormulaC43H104O4
Molecular Weight685.30 g/mol
Exact Mass684.79
IUPAC Namemethane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol)
SMILESC.C.C.C.C.CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(O)C(C)(C)C.COC(C(C)(C)C)C(C)(C)C.COC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/2C10H22O.2C9H20O.5CH4/c2*1-9(2,3)8(11-7)10(4,5)6;2*1-8(2,3)7(10)9(4,5)6;;;;;/h2*8H,1-7H3;2*7,10H,1-6H3;5*1H4
InChIKeyVEIBLGRPQCVKPU-UHFFFAOYSA-N
XLogP14.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.30
LogP ≤ 514.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol)?
The IUPAC name of methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol) (CID 161275030) is methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol).
What is the SMILES notation for methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol)?
The canonical SMILES for methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol) is C.C.C.C.C.CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(O)C(C)(C)C.COC(C(C)(C)C)C(C)(C)C.COC(C(C)(C)C)C(C)(C)C.
What is the InChIKey of methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol)?
The InChIKey is VEIBLGRPQCVKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H22O.2C9H20O.5CH4/c2*1-9(2,3)8(11-7)10(4,5)6;2*1-8(2,3)7(10)9(4,5)6;;;;;/h2*8H,1-7H3;2*7,10H,1-6H3;5*1H4.
What are the key properties of methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol)?
methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol) has a molecular weight of 685.30 g/mol, XLogP of 14.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol) is sourced from PubChem (CID 161275030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).