5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate

C24H43NO6 — CID 118330376

IUPAC5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate
SMILESCCCCCC(OC(=O)CCCC(=O)OC)C(O)C/C=C\CCCCCCCC(N)=O
InChIInChI=1S/C24H43NO6/c1-3-4-11-16-21(31-24(29)19-14-18-23(28)30-2)20(26)15-12-9-7-5-6-8-10-13-17-22(25)27/h9,12,20-21,26H,3-8,10-11,13-19H2,1-2H3,(H2,25,27)/b12-9-
InChIKeyHARQYMWNSIEPSH-XFXZXTDPSA-N
MW441.61 g/mol
LogP4.34
Rot. Bonds20

About 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate

5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate (PubChem CID 118330376) has the molecular formula C24H43NO6 and a molecular weight of 441.61 g/mol. Its IUPAC name is 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate.

Molecular Properties

Compound Name5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate
PubChem CID118330376
Molecular FormulaC24H43NO6
Molecular Weight441.61 g/mol
Exact Mass441.31
IUPAC Name5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate
SMILESCCCCCC(OC(=O)CCCC(=O)OC)C(O)C/C=C\CCCCCCCC(N)=O
InChIInChI=1S/C24H43NO6/c1-3-4-11-16-21(31-24(29)19-14-18-23(28)30-2)20(26)15-12-9-7-5-6-8-10-13-17-22(25)27/h9,12,20-21,26H,3-8,10-11,13-19H2,1-2H3,(H2,25,27)/b12-9-
InChIKeyHARQYMWNSIEPSH-XFXZXTDPSA-N
XLogP4.34
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate
CID 118016825
2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 118330380
methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate
CID 118016751
[(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate
CID 118032810
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 73388866
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 123718095
2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 162220213
dimethyl 2-hexyltridec-4-enedioate
CID 71341519

Frequently Asked Questions

What is the IUPAC name of 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate?
The IUPAC name of 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate (CID 118330376) is 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate.
What is the SMILES notation for 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate?
The canonical SMILES for 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate is CCCCCC(OC(=O)CCCC(=O)OC)C(O)C/C=C\CCCCCCCC(N)=O.
What is the InChIKey of 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate?
The InChIKey is HARQYMWNSIEPSH-XFXZXTDPSA-N. The full InChI is InChI=1S/C24H43NO6/c1-3-4-11-16-21(31-24(29)19-14-18-23(28)30-2)20(26)15-12-9-7-5-6-8-10-13-17-22(25)27/h9,12,20-21,26H,3-8,10-11,13-19H2,1-2H3,(H2,25,27)/b12-9-.
What are the key properties of 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate?
5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate has a molecular weight of 441.61 g/mol, XLogP of 4.34, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate is sourced from PubChem (CID 118330376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).