3,3-dihydroxypropyl ethyl hydrogen phosphate

C5H13O6P — CID 174883301

IUPAC3,3-dihydroxypropyl ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCCC(O)O
InChIInChI=1S/C5H13O6P/c1-2-10-12(8,9)11-4-3-5(6)7/h5-7H,2-4H2,1H3,(H,8,9)
InChIKeyCOYCYJNCCVAIED-UHFFFAOYSA-N
MW200.13 g/mol
LogP-0.16
Rot. Bonds6

About 3,3-dihydroxypropyl ethyl hydrogen phosphate

3,3-dihydroxypropyl ethyl hydrogen phosphate (PubChem CID 174883301) has the molecular formula C5H13O6P and a molecular weight of 200.13 g/mol. Its IUPAC name is 3,3-dihydroxypropyl ethyl hydrogen phosphate.

Molecular Properties

Compound Name3,3-dihydroxypropyl ethyl hydrogen phosphate
PubChem CID174883301
Molecular FormulaC5H13O6P
Molecular Weight200.13 g/mol
Exact Mass200.04
IUPAC Name3,3-dihydroxypropyl ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCCC(O)O
InChIInChI=1S/C5H13O6P/c1-2-10-12(8,9)11-4-3-5(6)7/h5-7H,2-4H2,1H3,(H,8,9)
InChIKeyCOYCYJNCCVAIED-UHFFFAOYSA-N
XLogP-0.16
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.13
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethyl hydrogen phosphate;phosphoric acid
CID 87753541
copper;diethyl hydrogen phosphate
CID 174593393
CID 54611578
CID 54611578
diethyl hydrogen phosphate;sulfane
CID 88774651
diethyl hydrogen phosphate;scandium
CID 54607585
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
diethyl hydrogen phosphate;formonitrile
CID 87389342
butyl 3-hydroxybutyl hydrogen phosphate
CID 71322607
sodium;3,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174223594
4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid
CID 58291192
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
diethyl hydrogen phosphate;dimethyl hydrogen phosphate;dihydrochloride
CID 173401897

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl ethyl hydrogen phosphate?
The IUPAC name of 3,3-dihydroxypropyl ethyl hydrogen phosphate (CID 174883301) is 3,3-dihydroxypropyl ethyl hydrogen phosphate.
What is the SMILES notation for 3,3-dihydroxypropyl ethyl hydrogen phosphate?
The canonical SMILES for 3,3-dihydroxypropyl ethyl hydrogen phosphate is CCOP(=O)(O)OCCC(O)O.
What is the InChIKey of 3,3-dihydroxypropyl ethyl hydrogen phosphate?
The InChIKey is COYCYJNCCVAIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O6P/c1-2-10-12(8,9)11-4-3-5(6)7/h5-7H,2-4H2,1H3,(H,8,9).
What are the key properties of 3,3-dihydroxypropyl ethyl hydrogen phosphate?
3,3-dihydroxypropyl ethyl hydrogen phosphate has a molecular weight of 200.13 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl ethyl hydrogen phosphate is sourced from PubChem (CID 174883301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).