2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate

C40H80NO10P — CID 174654135

IUPAC2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O.NC(CO)C(=O)O
InChIInChI=1S/C37H73O7P.C3H7NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;4-2(1-5)3(6)7/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,39,40,41);2,5H,1,4H2,(H,6,7)/b19-17-;
InChIKeyCHXZJNLSGFZLDV-HGMLFDQWSA-N
MW766.05 g/mol
LogP9.93
Rot. Bonds38

About 2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate

2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate (PubChem CID 174654135) has the molecular formula C40H80NO10P and a molecular weight of 766.05 g/mol. Its IUPAC name is 2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate
PubChem CID174654135
Molecular FormulaC40H80NO10P
Molecular Weight766.05 g/mol
Exact Mass765.55
IUPAC Name2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O.NC(CO)C(=O)O
InChIInChI=1S/C37H73O7P.C3H7NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;4-2(1-5)3(6)7/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,39,40,41);2,5H,1,4H2,(H,6,7)/b19-17-;
InChIKeyCHXZJNLSGFZLDV-HGMLFDQWSA-N
XLogP9.93
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.05
LogP ≤ 59.93
H-Bond Donors ≤ 55
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'}

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Launch Full Analysis

Related Compounds

[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate
CID 52929611
2-amino-3-[[3-[(Z)-hexacos-15-enoxy]-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165294342
2-amino-3-[[2-decanoyloxy-3-[(Z)-heptadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165189950
2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165190268
2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
CID 165332076
2-amino-3-[[3-hexacosoxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165330066
(2S)-2-amino-3-[[(2R)-3-hexadecoxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52926095
2-amino-3-[[2-heptadecanoyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165260958
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid
CID 52926149
2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165180902
2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165314809
2-amino-3-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxypropanoic acid
CID 165238130

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate?
The IUPAC name of 2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate (CID 174654135) is 2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate.
What is the SMILES notation for 2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate?
The canonical SMILES for 2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O.NC(CO)C(=O)O.
What is the InChIKey of 2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate?
The InChIKey is CHXZJNLSGFZLDV-HGMLFDQWSA-N. The full InChI is InChI=1S/C37H73O7P.C3H7NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;4-2(1-5)3(6)7/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,39,40,41);2,5H,1,4H2,(H,6,7)/b19-17-;.
What are the key properties of 2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate?
2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate has a molecular weight of 766.05 g/mol, XLogP of 9.93, 38 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxypropanoic acid;(1-hexadecoxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate is sourced from PubChem (CID 174654135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).