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

C30H59N2O6P — CID 165319049

IUPAC2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
SMILESCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCC
InChIInChI=1S/C30H59N2O6P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-30(34)32-28(27-38-39(35,36)37-26-25-31)29(33)23-21-19-17-10-8-6-4-2/h12-13,21,23,28-29,33H,3-11,14-20,22,24-27,31H2,1-2H3,(H,32,34)(H,35,36)/b13-12-,23-21+
InChIKeyWXOORXYONRSWTF-YGJABYTASA-N
MW574.78 g/mol
LogP7.10
Rot. Bonds28

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

2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate (PubChem CID 165319049) has the molecular formula C30H59N2O6P and a molecular weight of 574.78 g/mol. Its IUPAC name is 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
PubChem CID165319049
Molecular FormulaC30H59N2O6P
Molecular Weight574.78 g/mol
Exact Mass574.41
IUPAC Name2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
SMILESCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCC
InChIInChI=1S/C30H59N2O6P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-30(34)32-28(27-38-39(35,36)37-26-25-31)29(33)23-21-19-17-10-8-6-4-2/h12-13,21,23,28-29,33H,3-11,14-20,22,24-27,31H2,1-2H3,(H,32,34)(H,35,36)/b13-12-,23-21+
InChIKeyWXOORXYONRSWTF-YGJABYTASA-N
XLogP7.10
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.78
LogP ≤ 57.10
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-hydroxytridec-4-enyl] hydrogen phosphate
CID 165302023
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-hydroxydodec-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate (CID 165319049) is 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate is CCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?
The InChIKey is WXOORXYONRSWTF-YGJABYTASA-N. The full InChI is InChI=1S/C30H59N2O6P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-30(34)32-28(27-38-39(35,36)37-26-25-31)29(33)23-21-19-17-10-8-6-4-2/h12-13,21,23,28-29,33H,3-11,14-20,22,24-27,31H2,1-2H3,(H,32,34)(H,35,36)/b13-12-,23-21+.
What are the key properties of 2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate has a molecular weight of 574.78 g/mol, XLogP of 7.10, 28 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-hydroxydodec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165319049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).