[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate

C42H82NO8P — CID 138199309

IUPAC[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,40H,3-11,13,15-39,43H2,1-2H3,(H,46,47)/b14-12-
InChIKeyKZFDHBCNLLEIAC-OWBHPGMISA-N
MW760.09 g/mol
LogP12.22
Rot. Bonds41

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate (PubChem CID 138199309) has the molecular formula C42H82NO8P and a molecular weight of 760.09 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate.

Molecular Properties

Compound Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate
PubChem CID138199309
Molecular FormulaC42H82NO8P
Molecular Weight760.09 g/mol
Exact Mass759.58
IUPAC Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,40H,3-11,13,15-39,43H2,1-2H3,(H,46,47)/b14-12-
InChIKeyKZFDHBCNLLEIAC-OWBHPGMISA-N
XLogP12.22
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.09
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] tricosanoate
CID 134768086
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-11-enoate
CID 52924173
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138143599
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] icosanoate
CID 138122643
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate
CID 134760873
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-7-enoyl]oxypropan-2-yl] (E)-octadec-6-enoate
CID 134732913
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate
CID 52924085
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] docosanoate
CID 134784797
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate
CID 134726735
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate
CID 134777603
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate
CID 138207291
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icos-11-enoyloxypropyl] docos-13-enoate
CID 162867514

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate?
The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate (CID 138199309) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate.
What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate?
The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate is CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate?
The InChIKey is KZFDHBCNLLEIAC-OWBHPGMISA-N. The full InChI is InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,40H,3-11,13,15-39,43H2,1-2H3,(H,46,47)/b14-12-.
What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate?
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate has a molecular weight of 760.09 g/mol, XLogP of 12.22, 41 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate is sourced from PubChem (CID 138199309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).