2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate

C31H61N2O6P — CID 165302023

IUPAC2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate
SMILESCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCC
InChIInChI=1S/C31H61N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-31(35)33-29(28-39-40(36,37)38-27-26-32)30(34)24-22-20-18-12-10-8-6-4-2/h13-14,22,24,29-30,34H,3-12,15-21,23,25-28,32H2,1-2H3,(H,33,35)(H,36,37)/b14-13-,24-22+
InChIKeyUHHNFZCFJOCVAF-AHRDZSMFSA-N
MW588.81 g/mol
LogP7.49
Rot. Bonds29

About 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate (PubChem CID 165302023) has the molecular formula C31H61N2O6P and a molecular weight of 588.81 g/mol. Its IUPAC name is 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate
PubChem CID165302023
Molecular FormulaC31H61N2O6P
Molecular Weight588.81 g/mol
Exact Mass588.43
IUPAC Name2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate
SMILESCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCC
InChIInChI=1S/C31H61N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-31(35)33-29(28-39-40(36,37)38-27-26-32)30(34)24-22-20-18-12-10-8-6-4-2/h13-14,22,24,29-30,34H,3-12,15-21,23,25-28,32H2,1-2H3,(H,33,35)(H,36,37)/b14-13-,24-22+
InChIKeyUHHNFZCFJOCVAF-AHRDZSMFSA-N
XLogP7.49
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.81
LogP ≤ 57.49
H-Bond Donors ≤ 54
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 [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate
CID 165335490
2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
CID 165319049
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate
CID 70698995
2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate
CID 165287994
2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate
CID 165225300
2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165254186
2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxytetracosa-4,8,12-trienyl] hydrogen phosphate
CID 165282357
2-aminoethyl [(4E,8E)-2-(heptadecanoylamino)-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165313515
2-aminoethyl [(4E,8E)-2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165258893
2-aminoethyl [(4E,8E)-2-(hexadecanoylamino)-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate
CID 165284852
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate
CID 165181800
2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate
CID 165213989

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate (CID 165302023) is 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate is CCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate?
The InChIKey is UHHNFZCFJOCVAF-AHRDZSMFSA-N. The full InChI is InChI=1S/C31H61N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-31(35)33-29(28-39-40(36,37)38-27-26-32)30(34)24-22-20-18-12-10-8-6-4-2/h13-14,22,24,29-30,34H,3-12,15-21,23,25-28,32H2,1-2H3,(H,33,35)(H,36,37)/b14-13-,24-22+.
What are the key properties of 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate has a molecular weight of 588.81 g/mol, XLogP of 7.49, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165302023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).