diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane

C36H97O12P — CID 157391095

IUPACdiethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane
SMILESC.C.C.C.C.C.C.C.CCC(O)COCC(O)CC.CCC(O)COCCOCC(O)CC.CCCOCCC.CCOP(=O)(O)OCC
InChIInChI=1S/C10H22O4.C8H18O3.C6H14O.C4H11O4P.8CH4/c1-3-9(11)7-13-5-6-14-8-10(12)4-2;1-3-7(9)5-11-6-8(10)4-2;1-3-5-7-6-4-2;1-3-7-9(5,6)8-4-2;;;;;;;;/h9-12H,3-8H2,1-2H3;7-10H,3-6H2,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3,(H,5,6);8*1H4
InChIKeyBLZZDEFDTQVEIC-UHFFFAOYSA-N
MW753.13 g/mol
LogP9.18
Rot. Bonds23

About diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane

diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane (PubChem CID 157391095) has the molecular formula C36H97O12P and a molecular weight of 753.13 g/mol. Its IUPAC name is diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane.

Molecular Properties

Compound Namediethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane
PubChem CID157391095
Molecular FormulaC36H97O12P
Molecular Weight753.13 g/mol
Exact Mass752.67
IUPAC Namediethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane
SMILESC.C.C.C.C.C.C.C.CCC(O)COCC(O)CC.CCC(O)COCCOCC(O)CC.CCCOCCC.CCOP(=O)(O)OCC
InChIInChI=1S/C10H22O4.C8H18O3.C6H14O.C4H11O4P.8CH4/c1-3-9(11)7-13-5-6-14-8-10(12)4-2;1-3-7(9)5-11-6-8(10)4-2;1-3-5-7-6-4-2;1-3-7-9(5,6)8-4-2;;;;;;;;/h9-12H,3-8H2,1-2H3;7-10H,3-6H2,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3,(H,5,6);8*1H4
InChIKeyBLZZDEFDTQVEIC-UHFFFAOYSA-N
XLogP9.18
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.13
LogP ≤ 59.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]butan-2-ol
CID 12645981
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butan-2-ol
CID 104564611
1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid
CID 175300111
1-[2-(3-ethoxy-2-hydroxypropoxy)ethoxy]butan-2-ol
CID 89027633
1-(2-methoxyethoxy)butan-2-ol
CID 20514540
(2-hydroxy-3-propoxypropyl)phosphonic acid
CID 174615667
2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate
CID 134318658
CID 54611578
CID 54611578
diethyl hydrogen phosphate;phosphoric acid
CID 87753541
copper;diethyl hydrogen phosphate
CID 174593393
diethyl hydrogen phosphate;scandium
CID 54607585
diethyl hydrogen phosphate;sulfane
CID 88774651

Frequently Asked Questions

What is the IUPAC name of diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane?
The IUPAC name of diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane (CID 157391095) is diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane.
What is the SMILES notation for diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane?
The canonical SMILES for diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane is C.C.C.C.C.C.C.C.CCC(O)COCC(O)CC.CCC(O)COCCOCC(O)CC.CCCOCCC.CCOP(=O)(O)OCC.
What is the InChIKey of diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane?
The InChIKey is BLZZDEFDTQVEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4.C8H18O3.C6H14O.C4H11O4P.8CH4/c1-3-9(11)7-13-5-6-14-8-10(12)4-2;1-3-7(9)5-11-6-8(10)4-2;1-3-5-7-6-4-2;1-3-7-9(5,6)8-4-2;;;;;;;;/h9-12H,3-8H2,1-2H3;7-10H,3-6H2,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3,(H,5,6);8*1H4.
What are the key properties of diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane?
diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane has a molecular weight of 753.13 g/mol, XLogP of 9.18, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane is sourced from PubChem (CID 157391095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).