[butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate

C13H31O13P3 — CID 150987727

IUPAC[butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate
SMILESCCCCOP(=O)(OCCCO)OP(=O)(OCCCO)OP(=O)(O)OCCCO
InChIInChI=1S/C13H31O13P3/c1-2-3-10-22-28(19,23-12-5-8-15)26-29(20,24-13-6-9-16)25-27(17,18)21-11-4-7-14/h14-16H,2-13H2,1H3,(H,17,18)
InChIKeyLRLCPYPTKWMSSQ-UHFFFAOYSA-N
MW488.30 g/mol
LogP2.35
Rot. Bonds20

About [butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate

[butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate (PubChem CID 150987727) has the molecular formula C13H31O13P3 and a molecular weight of 488.30 g/mol. Its IUPAC name is [butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate.

Molecular Properties

Compound Name[butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate
PubChem CID150987727
Molecular FormulaC13H31O13P3
Molecular Weight488.30 g/mol
Exact Mass488.10
IUPAC Name[butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate
SMILESCCCCOP(=O)(OCCCO)OP(=O)(OCCCO)OP(=O)(O)OCCCO
InChIInChI=1S/C13H31O13P3/c1-2-3-10-22-28(19,23-12-5-8-15)26-29(20,24-13-6-9-16)25-27(17,18)21-11-4-7-14/h14-16H,2-13H2,1H3,(H,17,18)
InChIKeyLRLCPYPTKWMSSQ-UHFFFAOYSA-N
XLogP2.35
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.30
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 phosphono hydrogen phosphate
CID 22278195
dibutyl hydrogen phosphate
CID 158586372
[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium
CID 87708864
bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate
CID 20588951
2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate
CID 87528865
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
[ethoxy(hydroxy)phosphoryl] dipropyl phosphate
CID 89297005
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
butyl 4-hydroxybutyl methyl phosphate
CID 71322599
butyl heptyl hydrogen phosphate
CID 86151412
ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium
CID 87947601
dodecyl phosphono tetradecyl phosphate
CID 175243600

Frequently Asked Questions

What is the IUPAC name of [butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate?
The IUPAC name of [butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate (CID 150987727) is [butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate.
What is the SMILES notation for [butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate?
The canonical SMILES for [butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate is CCCCOP(=O)(OCCCO)OP(=O)(OCCCO)OP(=O)(O)OCCCO.
What is the InChIKey of [butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate?
The InChIKey is LRLCPYPTKWMSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31O13P3/c1-2-3-10-22-28(19,23-12-5-8-15)26-29(20,24-13-6-9-16)25-27(17,18)21-11-4-7-14/h14-16H,2-13H2,1H3,(H,17,18).
What are the key properties of [butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate?
[butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate has a molecular weight of 488.30 g/mol, XLogP of 2.35, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate is sourced from PubChem (CID 150987727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).