1-ethoxyethyl 1-propoxyethyl hydrogen phosphate

C9H21O6P — CID 126505914

IUPAC1-ethoxyethyl 1-propoxyethyl hydrogen phosphate
SMILESCCCOC(C)OP(=O)(O)OC(C)OCC
InChIInChI=1S/C9H21O6P/c1-5-7-13-9(4)15-16(10,11)14-8(3)12-6-2/h8-9H,5-7H2,1-4H3,(H,10,11)
InChIKeyHQVBCVAVRXGDLU-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.28
Rot. Bonds9

About 1-ethoxyethyl 1-propoxyethyl hydrogen phosphate

1-ethoxyethyl 1-propoxyethyl hydrogen phosphate (PubChem CID 126505914) has the molecular formula C9H21O6P and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-ethoxyethyl 1-propoxyethyl hydrogen phosphate.

Molecular Properties

Compound Name1-ethoxyethyl 1-propoxyethyl hydrogen phosphate
PubChem CID126505914
Molecular FormulaC9H21O6P
Molecular Weight256.23 g/mol
Exact Mass256.11
IUPAC Name1-ethoxyethyl 1-propoxyethyl hydrogen phosphate
SMILESCCCOC(C)OP(=O)(O)OC(C)OCC
InChIInChI=1S/C9H21O6P/c1-5-7-13-9(4)15-16(10,11)14-8(3)12-6-2/h8-9H,5-7H2,1-4H3,(H,10,11)
InChIKeyHQVBCVAVRXGDLU-UHFFFAOYSA-N
XLogP2.28
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
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

bis(1-hexoxyethyl) hydrogen phosphate
CID 87400533
bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate
CID 175210786
bis(3-butoxybutan-2-yl) hydrogen phosphate
CID 139431135
1,1-diethoxyethane;stannane
CID 87529398
1,1-diethoxyethane
CID 7765
carbonic acid;1,1-diethoxyethane
CID 87827362
phosphono 2-propoxypropanoate
CID 56633691
diheptan-4-yl hydrogen phosphate
CID 22497552
2-methyl-3-(1-propoxyethoxy)prop-1-ene
CID 173289997
pentan-3-yl propyl hydrogen phosphate
CID 151314588
1,1-diethoxyethane;sulfane
CID 87563963
2-(1-phosphonooxyethoxy)ethyl icosanoate
CID 18436586

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 1-propoxyethyl hydrogen phosphate?
The IUPAC name of 1-ethoxyethyl 1-propoxyethyl hydrogen phosphate (CID 126505914) is 1-ethoxyethyl 1-propoxyethyl hydrogen phosphate.
What is the SMILES notation for 1-ethoxyethyl 1-propoxyethyl hydrogen phosphate?
The canonical SMILES for 1-ethoxyethyl 1-propoxyethyl hydrogen phosphate is CCCOC(C)OP(=O)(O)OC(C)OCC.
What is the InChIKey of 1-ethoxyethyl 1-propoxyethyl hydrogen phosphate?
The InChIKey is HQVBCVAVRXGDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O6P/c1-5-7-13-9(4)15-16(10,11)14-8(3)12-6-2/h8-9H,5-7H2,1-4H3,(H,10,11).
What are the key properties of 1-ethoxyethyl 1-propoxyethyl hydrogen phosphate?
1-ethoxyethyl 1-propoxyethyl hydrogen phosphate has a molecular weight of 256.23 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 1-propoxyethyl hydrogen phosphate is sourced from PubChem (CID 126505914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).