[4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate

C6H15O7P — CID 56976924

IUPAC[4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate
SMILESO=P(O)(O)OCCC(CO)(CO)CO
InChIInChI=1S/C6H15O7P/c7-3-6(4-8,5-9)1-2-13-14(10,11)12/h7-9H,1-5H2,(H2,10,11,12)
InChIKeyMQKJEWPOFJKNAV-UHFFFAOYSA-N
MW230.15 g/mol
LogP-1.55
Rot. Bonds7

About [4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 56976924) has the molecular formula C6H15O7P and a molecular weight of 230.15 g/mol. Its IUPAC name is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID56976924
Molecular FormulaC6H15O7P
Molecular Weight230.15 g/mol
Exact Mass230.06
IUPAC Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate
SMILESO=P(O)(O)OCCC(CO)(CO)CO
InChIInChI=1S/C6H15O7P/c7-3-6(4-8,5-9)1-2-13-14(10,11)12/h7-9H,1-5H2,(H2,10,11,12)
InChIKeyMQKJEWPOFJKNAV-UHFFFAOYSA-N
XLogP-1.55
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate (CID 56976924) is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate is O=P(O)(O)OCCC(CO)(CO)CO.
What is the InChIKey of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is MQKJEWPOFJKNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O7P/c7-3-6(4-8,5-9)1-2-13-14(10,11)12/h7-9H,1-5H2,(H2,10,11,12).
What are the key properties of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate?
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 230.15 g/mol, XLogP of -1.55, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 56976924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).