3-(oxiran-2-yl)propyl dihydrogen phosphate

C5H11O5P — CID 139906419

IUPAC3-(oxiran-2-yl)propyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCC1CO1
InChIInChI=1S/C5H11O5P/c6-11(7,8)10-3-1-2-5-4-9-5/h5H,1-4H2,(H2,6,7,8)
InChIKeySFEUJWKDVWUHEY-UHFFFAOYSA-N
MW182.11 g/mol
LogP0.27
Rot. Bonds5

About 3-(oxiran-2-yl)propyl dihydrogen phosphate

3-(oxiran-2-yl)propyl dihydrogen phosphate (PubChem CID 139906419) has the molecular formula C5H11O5P and a molecular weight of 182.11 g/mol. Its IUPAC name is 3-(oxiran-2-yl)propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-(oxiran-2-yl)propyl dihydrogen phosphate
PubChem CID139906419
Molecular FormulaC5H11O5P
Molecular Weight182.11 g/mol
Exact Mass182.03
IUPAC Name3-(oxiran-2-yl)propyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCC1CO1
InChIInChI=1S/C5H11O5P/c6-11(7,8)10-3-1-2-5-4-9-5/h5H,1-4H2,(H2,6,7,8)
InChIKeySFEUJWKDVWUHEY-UHFFFAOYSA-N
XLogP0.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.11
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane
CID 118412815
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
azane;3-bromopropyl dihydrogen phosphate
CID 174914658
17-cyclopentylheptadecyl dihydrogen phosphate
CID 19374057
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
3-hydroxypropyl dihydrogen phosphate;phosphoric acid
CID 139534091
(2R)-2-[14-[(2S)-oxiran-2-yl]tetradecyl]oxirane
CID 92538674
11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate
CID 87559684
3-[[(2R)-oxiran-2-yl]methoxy]propylphosphonic acid
CID 142692953
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
azane;butyl dihydrogen phosphate
CID 173333807

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-yl)propyl dihydrogen phosphate?
The IUPAC name of 3-(oxiran-2-yl)propyl dihydrogen phosphate (CID 139906419) is 3-(oxiran-2-yl)propyl dihydrogen phosphate.
What is the SMILES notation for 3-(oxiran-2-yl)propyl dihydrogen phosphate?
The canonical SMILES for 3-(oxiran-2-yl)propyl dihydrogen phosphate is O=P(O)(O)OCCCC1CO1.
What is the InChIKey of 3-(oxiran-2-yl)propyl dihydrogen phosphate?
The InChIKey is SFEUJWKDVWUHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O5P/c6-11(7,8)10-3-1-2-5-4-9-5/h5H,1-4H2,(H2,6,7,8).
What are the key properties of 3-(oxiran-2-yl)propyl dihydrogen phosphate?
3-(oxiran-2-yl)propyl dihydrogen phosphate has a molecular weight of 182.11 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)propyl dihydrogen phosphate is sourced from PubChem (CID 139906419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).