bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate)

C56H126O12P2 — CID 158273708

IUPACbis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate)
SMILESCC(C)(C)C(C)(O)C(C)(C)C.CC(C)(C)C(C)(O)C(C)(C)C.CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(OP(=O)(O)O)C(C)(C)C.CC(C)(C)C(OP(=O)(O)O)C(C)(C)C
InChIInChI=1S/2C10H22O.2C9H21O4P.2C9H20O/c2*1-8(2,3)10(7,11)9(4,5)6;2*1-8(2,3)7(9(4,5)6)13-14(10,11)12;2*1-8(2,3)7(10)9(4,5)6/h2*11H,1-7H3;2*7H,1-6H3,(H2,10,11,12);2*7,10H,1-6H3
InChIKeyGJIRYFPECAOEMU-UHFFFAOYSA-N
MW1053.56 g/mol
LogP15.65
Rot. Bonds4

About bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate)

bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate) (PubChem CID 158273708) has the molecular formula C56H126O12P2 and a molecular weight of 1053.56 g/mol. Its IUPAC name is bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate).

Molecular Properties

Compound Namebis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate)
PubChem CID158273708
Molecular FormulaC56H126O12P2
Molecular Weight1053.56 g/mol
Exact Mass1052.87
IUPAC Namebis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate)
SMILESCC(C)(C)C(C)(O)C(C)(C)C.CC(C)(C)C(C)(O)C(C)(C)C.CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(OP(=O)(O)O)C(C)(C)C.CC(C)(C)C(OP(=O)(O)O)C(C)(C)C
InChIInChI=1S/2C10H22O.2C9H21O4P.2C9H20O/c2*1-8(2,3)10(7,11)9(4,5)6;2*1-8(2,3)7(9(4,5)6)13-14(10,11)12;2*1-8(2,3)7(10)9(4,5)6/h2*11H,1-7H3;2*7H,1-6H3,(H2,10,11,12);2*7,10H,1-6H3
InChIKeyGJIRYFPECAOEMU-UHFFFAOYSA-N
XLogP15.65
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.56
LogP ≤ 515.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

pyridine;2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate
CID 175595452
methane;bis(3-methoxy-2,2,4,4-tetramethylpentane);bis(2,2,4,4-tetramethylpentan-3-ol)
CID 161275030
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
1,1-dihydroxypropan-2-yl dihydrogen phosphate
CID 175328416
[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate
CID 130248101
[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 87318834
1-bromobutan-2-yl dihydrogen phosphate
CID 146590565
1-dihydroxyphosphinothioyloxy-2,2-dimethylpropan-1-ol
CID 141146063
2,2-dimethylheptan-3-yl dihydrogen phosphate
CID 151613956
heptan-4-yl dihydrogen phosphate
CID 18763997
1-hydroxyethyl dihydrogen phosphate;urea
CID 21118622
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate)?
The IUPAC name of bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate) (CID 158273708) is bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate).
What is the SMILES notation for bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate)?
The canonical SMILES for bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate) is CC(C)(C)C(C)(O)C(C)(C)C.CC(C)(C)C(C)(O)C(C)(C)C.CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(OP(=O)(O)O)C(C)(C)C.CC(C)(C)C(OP(=O)(O)O)C(C)(C)C.
What is the InChIKey of bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate)?
The InChIKey is GJIRYFPECAOEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H22O.2C9H21O4P.2C9H20O/c2*1-8(2,3)10(7,11)9(4,5)6;2*1-8(2,3)7(9(4,5)6)13-14(10,11)12;2*1-8(2,3)7(10)9(4,5)6/h2*11H,1-7H3;2*7H,1-6H3,(H2,10,11,12);2*7,10H,1-6H3.
What are the key properties of bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate)?
bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate) has a molecular weight of 1053.56 g/mol, XLogP of 15.65, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,4,4-pentamethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-ol);bis(2,2,4,4-tetramethylpentan-3-yl dihydrogen phosphate) is sourced from PubChem (CID 158273708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).