2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate

C7H17O6P — CID 87966631

IUPAC2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate
SMILESCCCC(CO)(CO)COP(=O)(O)O
InChIInChI=1S/C7H17O6P/c1-2-3-7(4-8,5-9)6-13-14(10,11)12/h8-9H,2-6H2,1H3,(H2,10,11,12)
InChIKeyHTMAACLNAAGXTR-UHFFFAOYSA-N
MW228.18 g/mol
LogP-0.13
Rot. Bonds7

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

2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate (PubChem CID 87966631) has the molecular formula C7H17O6P and a molecular weight of 228.18 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate
PubChem CID87966631
Molecular FormulaC7H17O6P
Molecular Weight228.18 g/mol
Exact Mass228.08
IUPAC Name2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate
SMILESCCCC(CO)(CO)COP(=O)(O)O
InChIInChI=1S/C7H17O6P/c1-2-3-7(4-8,5-9)6-13-14(10,11)12/h8-9H,2-6H2,1H3,(H2,10,11,12)
InChIKeyHTMAACLNAAGXTR-UHFFFAOYSA-N
XLogP-0.13
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)decyl dihydrogen phosphate
CID 87965547
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
2,2-bis(hydroxymethyl)decoxy-selenidophosphinic acid
CID 22392399
3,3-diethylhexane;2,2-diethylpentan-1-ol
CID 159667667
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
CID 86744882
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
CID 89315364
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 90799141
2,2,2-trimethoxyethyl dihydrogen phosphate
CID 54493735
2,2-bis(sulfanylmethyl)pentan-1-ol
CID 19373302

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate?
The IUPAC name of 2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate (CID 87966631) is 2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate?
The canonical SMILES for 2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate is CCCC(CO)(CO)COP(=O)(O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate?
The InChIKey is HTMAACLNAAGXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O6P/c1-2-3-7(4-8,5-9)6-13-14(10,11)12/h8-9H,2-6H2,1H3,(H2,10,11,12).
What are the key properties of 2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate?
2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate has a molecular weight of 228.18 g/mol, XLogP of -0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate is sourced from PubChem (CID 87966631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).