bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate

C11H27O13P3 — CID 20588951

IUPACbis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate
SMILESCOP(=O)(OCCCO)OP(=O)(OCCCO)OP(=O)(OC)OCCCO
InChIInChI=1S/C11H27O13P3/c1-18-25(15,20-9-3-6-12)23-27(17,22-11-5-8-14)24-26(16,19-2)21-10-4-7-13/h12-14H,3-11H2,1-2H3
InChIKeyWOLQATCSZFTSAV-UHFFFAOYSA-N
MW460.25 g/mol
LogP1.83
Rot. Bonds18

About bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate

bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate (PubChem CID 20588951) has the molecular formula C11H27O13P3 and a molecular weight of 460.25 g/mol. Its IUPAC name is bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate.

Molecular Properties

Compound Namebis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate
PubChem CID20588951
Molecular FormulaC11H27O13P3
Molecular Weight460.25 g/mol
Exact Mass460.07
IUPAC Namebis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate
SMILESCOP(=O)(OCCCO)OP(=O)(OCCCO)OP(=O)(OC)OCCCO
InChIInChI=1S/C11H27O13P3/c1-18-25(15,20-9-3-6-12)23-27(17,22-11-5-8-14)24-26(16,19-2)21-10-4-7-13/h12-14H,3-11H2,1-2H3
InChIKeyWOLQATCSZFTSAV-UHFFFAOYSA-N
XLogP1.83
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.25
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

butyl 4-hydroxybutyl methyl phosphate
CID 71322599
[butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate
CID 150987727
dimethyl 3-sulfanylpropyl phosphate
CID 88756184
3-bromopropyl dimethyl phosphate
CID 156628564
3-hydroxypropyl dihydrogen phosphate;phosphoric acid
CID 139534091
dimethyl 3-(trimethyl-λ4-sulfanyl)propyl phosphate
CID 146177362
2-hydroxyethyl ditridecyl phosphate
CID 86141691
decyl 2-hydroxyethyl propyl phosphate
CID 151935129
2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 121392301
chloro 3-hydroxypropyl hydrogen phosphate
CID 87143466
aminomethyl(3-hydroxypropoxy)phosphinic acid
CID 154247476
acetic acid;3-methoxypropan-1-ol
CID 71363248

Frequently Asked Questions

What is the IUPAC name of bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate?
The IUPAC name of bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate (CID 20588951) is bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate.
What is the SMILES notation for bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate?
The canonical SMILES for bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate is COP(=O)(OCCCO)OP(=O)(OCCCO)OP(=O)(OC)OCCCO.
What is the InChIKey of bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate?
The InChIKey is WOLQATCSZFTSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27O13P3/c1-18-25(15,20-9-3-6-12)23-27(17,22-11-5-8-14)24-26(16,19-2)21-10-4-7-13/h12-14H,3-11H2,1-2H3.
What are the key properties of bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate?
bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate has a molecular weight of 460.25 g/mol, XLogP of 1.83, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate is sourced from PubChem (CID 20588951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).