[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate

C35H72NO7P — CID 75957909

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H72NO7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-12-10-8-6-4-2/h34H,3-33,36H2,1-2H3,(H,38,39)
InChIKeyDEEQSZILGNLMTF-UHFFFAOYSA-N
MW649.94 g/mol
LogP10.19
Rot. Bonds36

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate (PubChem CID 75957909) has the molecular formula C35H72NO7P and a molecular weight of 649.94 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
PubChem CID75957909
Molecular FormulaC35H72NO7P
Molecular Weight649.94 g/mol
Exact Mass649.50
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H72NO7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-12-10-8-6-4-2/h34H,3-33,36H2,1-2H3,(H,38,39)
InChIKeyDEEQSZILGNLMTF-UHFFFAOYSA-N
XLogP10.19
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.94
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52925012
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate
CID 138217230
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (Z)-docos-13-enoate
CID 138265418
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138256094
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate
CID 164507729
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptacosanoate
CID 138290538
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] tetracosanoate
CID 138288020
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate
CID 138138128
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] octadecanoate
CID 138315931

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate (CID 75957909) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate?
The InChIKey is DEEQSZILGNLMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72NO7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-12-10-8-6-4-2/h34H,3-33,36H2,1-2H3,(H,38,39).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate has a molecular weight of 649.94 g/mol, XLogP of 10.19, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate is sourced from PubChem (CID 75957909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).