hexakis(decane);hydroxy dihydrogen phosphate

C60H135O5P — CID 173398841

IUPAChexakis(decane);hydroxy dihydrogen phosphate
SMILESCCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.O=P(O)(O)OO
InChIInChI=1S/6C10H22.H3O5P/c6*1-3-5-7-9-10-8-6-4-2;1-5-6(2,3)4/h6*3-10H2,1-2H3;1H,(H2,2,3,4)
InChIKeyBFDDDAGDMBMCHU-UHFFFAOYSA-N
MW967.71 g/mol
LogP24.45
Rot. Bonds43

About hexakis(decane);hydroxy dihydrogen phosphate

hexakis(decane);hydroxy dihydrogen phosphate (PubChem CID 173398841) has the molecular formula C60H135O5P and a molecular weight of 967.71 g/mol. Its IUPAC name is hexakis(decane);hydroxy dihydrogen phosphate.

Molecular Properties

Compound Namehexakis(decane);hydroxy dihydrogen phosphate
PubChem CID173398841
Molecular FormulaC60H135O5P
Molecular Weight967.71 g/mol
Exact Mass967.00
IUPAC Namehexakis(decane);hydroxy dihydrogen phosphate
SMILESCCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.O=P(O)(O)OO
InChIInChI=1S/6C10H22.H3O5P/c6*1-3-5-7-9-10-8-6-4-2;1-5-6(2,3)4/h6*3-10H2,1-2H3;1H,(H2,2,3,4)
InChIKeyBFDDDAGDMBMCHU-UHFFFAOYSA-N
XLogP24.45
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.71
LogP ≤ 524.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

decane;phosphono dihydrogen phosphate
CID 157375636
bis(butan-1-amine);hydroxy dihydrogen phosphate
CID 174682750
dodecane;phosphoric acid
CID 88801558
heptadecan-1-ol;phosphoric acid
CID 174616506
pentatriacontyl dihydrogen phosphate
CID 164897229
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
octatriacontyl dihydrogen phosphate
CID 140979287
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
methane;pentadecane;phosphoric acid;hydrate
CID 173085689

Frequently Asked Questions

What is the IUPAC name of hexakis(decane);hydroxy dihydrogen phosphate?
The IUPAC name of hexakis(decane);hydroxy dihydrogen phosphate (CID 173398841) is hexakis(decane);hydroxy dihydrogen phosphate.
What is the SMILES notation for hexakis(decane);hydroxy dihydrogen phosphate?
The canonical SMILES for hexakis(decane);hydroxy dihydrogen phosphate is CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.CCCCCCCCCC.O=P(O)(O)OO.
What is the InChIKey of hexakis(decane);hydroxy dihydrogen phosphate?
The InChIKey is BFDDDAGDMBMCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/6C10H22.H3O5P/c6*1-3-5-7-9-10-8-6-4-2;1-5-6(2,3)4/h6*3-10H2,1-2H3;1H,(H2,2,3,4).
What are the key properties of hexakis(decane);hydroxy dihydrogen phosphate?
hexakis(decane);hydroxy dihydrogen phosphate has a molecular weight of 967.71 g/mol, XLogP of 24.45, 43 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(decane);hydroxy dihydrogen phosphate is sourced from PubChem (CID 173398841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).