2,2-bis(hydroxymethyl)decyl dihydrogen phosphate

C12H27O6P — CID 87965547

IUPAC2,2-bis(hydroxymethyl)decyl dihydrogen phosphate
SMILESCCCCCCCCC(CO)(CO)COP(=O)(O)O
InChIInChI=1S/C12H27O6P/c1-2-3-4-5-6-7-8-12(9-13,10-14)11-18-19(15,16)17/h13-14H,2-11H2,1H3,(H2,15,16,17)
InChIKeyRWGRXKMVYYELBN-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.82
Rot. Bonds12

About 2,2-bis(hydroxymethyl)decyl dihydrogen phosphate

2,2-bis(hydroxymethyl)decyl dihydrogen phosphate (PubChem CID 87965547) has the molecular formula C12H27O6P and a molecular weight of 298.32 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)decyl dihydrogen phosphate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)decyl dihydrogen phosphate
PubChem CID87965547
Molecular FormulaC12H27O6P
Molecular Weight298.32 g/mol
Exact Mass298.15
IUPAC Name2,2-bis(hydroxymethyl)decyl dihydrogen phosphate
SMILESCCCCCCCCC(CO)(CO)COP(=O)(O)O
InChIInChI=1S/C12H27O6P/c1-2-3-4-5-6-7-8-12(9-13,10-14)11-18-19(15,16)17/h13-14H,2-11H2,1H3,(H2,15,16,17)
InChIKeyRWGRXKMVYYELBN-UHFFFAOYSA-N
XLogP1.82
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)nonyl dihydrogen phosphate
CID 87965684
2,2-bis(hydroxymethyl)decoxy-selenidophosphinic acid
CID 22392399
2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate
CID 87966631
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856
5,5-dibutylhexadecane;phosphoric acid
CID 175353536
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
CID 142452979
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)decyl dihydrogen phosphate?
The IUPAC name of 2,2-bis(hydroxymethyl)decyl dihydrogen phosphate (CID 87965547) is 2,2-bis(hydroxymethyl)decyl dihydrogen phosphate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)decyl dihydrogen phosphate?
The canonical SMILES for 2,2-bis(hydroxymethyl)decyl dihydrogen phosphate is CCCCCCCCC(CO)(CO)COP(=O)(O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)decyl dihydrogen phosphate?
The InChIKey is RWGRXKMVYYELBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O6P/c1-2-3-4-5-6-7-8-12(9-13,10-14)11-18-19(15,16)17/h13-14H,2-11H2,1H3,(H2,15,16,17).
What are the key properties of 2,2-bis(hydroxymethyl)decyl dihydrogen phosphate?
2,2-bis(hydroxymethyl)decyl dihydrogen phosphate has a molecular weight of 298.32 g/mol, XLogP of 1.82, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)decyl dihydrogen phosphate is sourced from PubChem (CID 87965547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).