2-aminooct-4-enyl dihydrogen phosphate

C8H18NO4P — CID 123623824

IUPAC2-aminooct-4-enyl dihydrogen phosphate
SMILESCCCC=CCC(N)COP(=O)(O)O
InChIInChI=1S/C8H18NO4P/c1-2-3-4-5-6-8(9)7-13-14(10,11)12/h4-5,8H,2-3,6-7,9H2,1H3,(H2,10,11,12)
InChIKeyVWUGBWBFFRDMHK-UHFFFAOYSA-N
MW223.21 g/mol
LogP1.17
Rot. Bonds7

About 2-aminooct-4-enyl dihydrogen phosphate

2-aminooct-4-enyl dihydrogen phosphate (PubChem CID 123623824) has the molecular formula C8H18NO4P and a molecular weight of 223.21 g/mol. Its IUPAC name is 2-aminooct-4-enyl dihydrogen phosphate.

Molecular Properties

Compound Name2-aminooct-4-enyl dihydrogen phosphate
PubChem CID123623824
Molecular FormulaC8H18NO4P
Molecular Weight223.21 g/mol
Exact Mass223.10
IUPAC Name2-aminooct-4-enyl dihydrogen phosphate
SMILESCCCC=CCC(N)COP(=O)(O)O
InChIInChI=1S/C8H18NO4P/c1-2-3-4-5-6-8(9)7-13-14(10,11)12/h4-5,8H,2-3,6-7,9H2,1H3,(H2,10,11,12)
InChIKeyVWUGBWBFFRDMHK-UHFFFAOYSA-N
XLogP1.17
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-fluoropropyl) dihydrogen phosphate
CID 19927082
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185
[(2S)-2-aminopropyl] dihydrogen phosphate
CID 87075669
[(2R)-2-octa-2,4-dienoyloxy-3-phosphonooxypropyl] octa-2,4-dienoate
CID 175900812
(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate
CID 138247364
(1-pentanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate
CID 138255275
[(E,2S,3S)-2-amino-3-hydroxypentadec-4-enyl] dihydrogen phosphate
CID 10149938
[(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate
CID 101217990
[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 138277385
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-heptadec-9-enoate
CID 138239573
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 138239194
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-hexacos-15-enoate
CID 138215441

Frequently Asked Questions

What is the IUPAC name of 2-aminooct-4-enyl dihydrogen phosphate?
The IUPAC name of 2-aminooct-4-enyl dihydrogen phosphate (CID 123623824) is 2-aminooct-4-enyl dihydrogen phosphate.
What is the SMILES notation for 2-aminooct-4-enyl dihydrogen phosphate?
The canonical SMILES for 2-aminooct-4-enyl dihydrogen phosphate is CCCC=CCC(N)COP(=O)(O)O.
What is the InChIKey of 2-aminooct-4-enyl dihydrogen phosphate?
The InChIKey is VWUGBWBFFRDMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO4P/c1-2-3-4-5-6-8(9)7-13-14(10,11)12/h4-5,8H,2-3,6-7,9H2,1H3,(H2,10,11,12).
What are the key properties of 2-aminooct-4-enyl dihydrogen phosphate?
2-aminooct-4-enyl dihydrogen phosphate has a molecular weight of 223.21 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooct-4-enyl dihydrogen phosphate is sourced from PubChem (CID 123623824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).