1-decoxypropan-2-yloxy dihydrogen phosphate

C13H29O6P — CID 18421173

IUPAC1-decoxypropan-2-yloxy dihydrogen phosphate
SMILESCCCCCCCCCCOCC(C)OOP(=O)(O)O
InChIInChI=1S/C13H29O6P/c1-3-4-5-6-7-8-9-10-11-17-12-13(2)18-19-20(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16)
InChIKeyJPIXIDKKCWQUTN-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.57
Rot. Bonds14

About 1-decoxypropan-2-yloxy dihydrogen phosphate

1-decoxypropan-2-yloxy dihydrogen phosphate (PubChem CID 18421173) has the molecular formula C13H29O6P and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-decoxypropan-2-yloxy dihydrogen phosphate.

Molecular Properties

Compound Name1-decoxypropan-2-yloxy dihydrogen phosphate
PubChem CID18421173
Molecular FormulaC13H29O6P
Molecular Weight312.34 g/mol
Exact Mass312.17
IUPAC Name1-decoxypropan-2-yloxy dihydrogen phosphate
SMILESCCCCCCCCCCOCC(C)OOP(=O)(O)O
InChIInChI=1S/C13H29O6P/c1-3-4-5-6-7-8-9-10-11-17-12-13(2)18-19-20(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16)
InChIKeyJPIXIDKKCWQUTN-UHFFFAOYSA-N
XLogP3.57
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
(1-ethoxy-2-icosoxyethyl) dihydrogen phosphate
CID 174480283
(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
CID 18943334
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
CID 174751487
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
1-(2-hexoxypropoxy)hexane
CID 71353992
1-butoxydodecoxy dihydrogen phosphate
CID 175269867
pentatriacontyl dihydrogen phosphate
CID 164897229
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103

Frequently Asked Questions

What is the IUPAC name of 1-decoxypropan-2-yloxy dihydrogen phosphate?
The IUPAC name of 1-decoxypropan-2-yloxy dihydrogen phosphate (CID 18421173) is 1-decoxypropan-2-yloxy dihydrogen phosphate.
What is the SMILES notation for 1-decoxypropan-2-yloxy dihydrogen phosphate?
The canonical SMILES for 1-decoxypropan-2-yloxy dihydrogen phosphate is CCCCCCCCCCOCC(C)OOP(=O)(O)O.
What is the InChIKey of 1-decoxypropan-2-yloxy dihydrogen phosphate?
The InChIKey is JPIXIDKKCWQUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O6P/c1-3-4-5-6-7-8-9-10-11-17-12-13(2)18-19-20(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-decoxypropan-2-yloxy dihydrogen phosphate?
1-decoxypropan-2-yloxy dihydrogen phosphate has a molecular weight of 312.34 g/mol, XLogP of 3.57, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxypropan-2-yloxy dihydrogen phosphate is sourced from PubChem (CID 18421173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).