2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate

C23H48NO6P — CID 87317256

IUPAC2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
SMILESC=CCCCCO[C@H](COCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C23H48NO6P/c1-3-5-7-9-10-11-12-13-14-15-18-27-21-23(28-19-16-8-6-4-2)22-30-31(25,26)29-20-17-24/h4,23H,2-3,5-22,24H2,1H3,(H,25,26)/t23-/m1/s1
InChIKeyQDXWJASCNVRJPR-HSZRJFAPSA-N
MW465.61 g/mol
LogP5.76
Rot. Bonds25

About 2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate

2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate (PubChem CID 87317256) has the molecular formula C23H48NO6P and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
PubChem CID87317256
Molecular FormulaC23H48NO6P
Molecular Weight465.61 g/mol
Exact Mass465.32
IUPAC Name2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
SMILESC=CCCCCO[C@H](COCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C23H48NO6P/c1-3-5-7-9-10-11-12-13-14-15-18-27-21-23(28-19-16-8-6-4-2)22-30-31(25,26)29-20-17-24/h4,23H,2-3,5-22,24H2,1H3,(H,25,26)/t23-/m1/s1
InChIKeyQDXWJASCNVRJPR-HSZRJFAPSA-N
XLogP5.76
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
CID 88909302
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] icosanoate
CID 134771690
1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol
CID 159053056
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920722
2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate
CID 90676516
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
CID 175639671
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate
CID 164507729
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138256094

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate (CID 87317256) is 2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate is C=CCCCCO[C@H](COCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of 2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate?
The InChIKey is QDXWJASCNVRJPR-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H48NO6P/c1-3-5-7-9-10-11-12-13-14-15-18-27-21-23(28-19-16-8-6-4-2)22-30-31(25,26)29-20-17-24/h4,23H,2-3,5-22,24H2,1H3,(H,25,26)/t23-/m1/s1.
What are the key properties of 2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate?
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate has a molecular weight of 465.61 g/mol, XLogP of 5.76, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate is sourced from PubChem (CID 87317256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).