2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate

C15H34NO6P — CID 87151483

IUPAC2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate
SMILESCCCCCO[C@@H](CO)C(CCCCC)OP(=O)(O)OCCN
InChIInChI=1S/C15H34NO6P/c1-3-5-7-9-14(22-23(18,19)21-12-10-16)15(13-17)20-11-8-6-4-2/h14-15,17H,3-13,16H2,1-2H3,(H,18,19)/t14?,15-/m0/s1
InChIKeyRRCFVEUHPZGOMU-LOACHALJSA-N
MW355.41 g/mol
LogP2.60
Rot. Bonds16

About 2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate

2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate (PubChem CID 87151483) has the molecular formula C15H34NO6P and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate
PubChem CID87151483
Molecular FormulaC15H34NO6P
Molecular Weight355.41 g/mol
Exact Mass355.21
IUPAC Name2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate
SMILESCCCCCO[C@@H](CO)C(CCCCC)OP(=O)(O)OCCN
InChIInChI=1S/C15H34NO6P/c1-3-5-7-9-14(22-23(18,19)21-12-10-16)15(13-17)20-11-8-6-4-2/h14-15,17H,3-13,16H2,1-2H3,(H,18,19)/t14?,15-/m0/s1
InChIKeyRRCFVEUHPZGOMU-LOACHALJSA-N
XLogP2.60
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate
CID 87317006
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920722
2-(2-methylnonan-3-yloxy)ethanamine
CID 150049308
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90795347
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
5-ethyloctan-4-yl pentyl hydrogen phosphate
CID 59775726
2-aminoethoxy(1-aminopentyl)phosphinic acid
CID 174932850
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate (CID 87151483) is 2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate is CCCCCO[C@@H](CO)C(CCCCC)OP(=O)(O)OCCN.
What is the InChIKey of 2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate?
The InChIKey is RRCFVEUHPZGOMU-LOACHALJSA-N. The full InChI is InChI=1S/C15H34NO6P/c1-3-5-7-9-14(22-23(18,19)21-12-10-16)15(13-17)20-11-8-6-4-2/h14-15,17H,3-13,16H2,1-2H3,(H,18,19)/t14?,15-/m0/s1.
What are the key properties of 2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate?
2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate has a molecular weight of 355.41 g/mol, XLogP of 2.60, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2S)-1-hydroxy-2-pentoxyoctan-3-yl] hydrogen phosphate is sourced from PubChem (CID 87151483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).