[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate

C18H36NO8P — CID 138214659

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCCN
InChIInChI=1S/C18H36NO8P/c1-3-5-6-7-8-9-11-18(21)27-16(14-24-17(20)10-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23)
InChIKeyMUMRCSHZRIJUJT-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.08
Rot. Bonds18

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate (PubChem CID 138214659) has the molecular formula C18H36NO8P and a molecular weight of 425.46 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate
PubChem CID138214659
Molecular FormulaC18H36NO8P
Molecular Weight425.46 g/mol
Exact Mass425.22
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCCN
InChIInChI=1S/C18H36NO8P/c1-3-5-6-7-8-9-11-18(21)27-16(14-24-17(20)10-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23)
InChIKeyMUMRCSHZRIJUJT-UHFFFAOYSA-N
XLogP3.08
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-butanoyloxypropan-2-yl] decanoate
CID 138317380
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] henicosanoate
CID 134745581
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate (CID 138214659) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate is CCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCCN.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate?
The InChIKey is MUMRCSHZRIJUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36NO8P/c1-3-5-6-7-8-9-11-18(21)27-16(14-24-17(20)10-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate has a molecular weight of 425.46 g/mol, XLogP of 3.08, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonanoate is sourced from PubChem (CID 138214659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).