[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate

C22H40NO5P — CID 11407751

IUPAC[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
SMILESC#CC[C@H](COP(=O)(O)O)NC(=O)CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C22H40NO5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)23-21(18-4-2)20-28-29(25,26)27/h2,11-12,21H,3,5-10,13-20H2,1H3,(H,23,24)(H2,25,26,27)/b12-11-/t21-/m1/s1
InChIKeyHGHHZGDMRKKZPW-AXUYNXDZSA-N
MW429.54 g/mol
LogP5.25
Rot. Bonds19

About [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate

[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate (PubChem CID 11407751) has the molecular formula C22H40NO5P and a molecular weight of 429.54 g/mol. Its IUPAC name is [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
PubChem CID11407751
Molecular FormulaC22H40NO5P
Molecular Weight429.54 g/mol
Exact Mass429.26
IUPAC Name[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
SMILESC#CC[C@H](COP(=O)(O)O)NC(=O)CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C22H40NO5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)23-21(18-4-2)20-28-29(25,26)27/h2,11-12,21H,3,5-10,13-20H2,1H3,(H,23,24)(H2,25,26,27)/b12-11-/t21-/m1/s1
InChIKeyHGHHZGDMRKKZPW-AXUYNXDZSA-N
XLogP5.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[[(Z)-octadec-9-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 58787935
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
CID 10365691
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
CID 15667289
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate (CID 11407751) is [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate is C#CC[C@H](COP(=O)(O)O)NC(=O)CCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate?
The InChIKey is HGHHZGDMRKKZPW-AXUYNXDZSA-N. The full InChI is InChI=1S/C22H40NO5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)23-21(18-4-2)20-28-29(25,26)27/h2,11-12,21H,3,5-10,13-20H2,1H3,(H,23,24)(H2,25,26,27)/b12-11-/t21-/m1/s1.
What are the key properties of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate?
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate has a molecular weight of 429.54 g/mol, XLogP of 5.25, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate is sourced from PubChem (CID 11407751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).