[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate

C17H34BrO7P — CID 125496986

IUPAC[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
SMILESCCCCCCCCCCOC[C@H](COP(=O)(O)OCCBr)OC(C)=O
InChIInChI=1S/C17H34BrO7P/c1-3-4-5-6-7-8-9-10-12-22-14-17(25-16(2)19)15-24-26(20,21)23-13-11-18/h17H,3-15H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyLMSCUAIXPUXKRG-QGZVFWFLSA-N
MW461.33 g/mol
LogP4.60
Rot. Bonds18

About [(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate

[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate (PubChem CID 125496986) has the molecular formula C17H34BrO7P and a molecular weight of 461.33 g/mol. Its IUPAC name is [(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
PubChem CID125496986
Molecular FormulaC17H34BrO7P
Molecular Weight461.33 g/mol
Exact Mass460.12
IUPAC Name[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
SMILESCCCCCCCCCCOC[C@H](COP(=O)(O)OCCBr)OC(C)=O
InChIInChI=1S/C17H34BrO7P/c1-3-4-5-6-7-8-9-10-12-22-14-17(25-16(2)19)15-24-26(20,21)23-13-11-18/h17H,3-15H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyLMSCUAIXPUXKRG-QGZVFWFLSA-N
XLogP4.60
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122391233
2-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838
2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
CID 10323811
(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid
CID 57097778
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate
CID 138141937
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
CID 138294492
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
CID 138299054
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 138279900
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
CID 75957909
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52925012

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate?
The IUPAC name of [(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate (CID 125496986) is [(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate is CCCCCCCCCCOC[C@H](COP(=O)(O)OCCBr)OC(C)=O.
What is the InChIKey of [(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate?
The InChIKey is LMSCUAIXPUXKRG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H34BrO7P/c1-3-4-5-6-7-8-9-10-12-22-14-17(25-16(2)19)15-24-26(20,21)23-13-11-18/h17H,3-15H2,1-2H3,(H,20,21)/t17-/m1/s1.
What are the key properties of [(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate?
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate has a molecular weight of 461.33 g/mol, XLogP of 4.60, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate is sourced from PubChem (CID 125496986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).