(Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid

C27H49NO7 — CID 118016783

IUPAC(Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC(OC(=O)CN(C)CCOC(=O)CCC)C(O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C27H49NO7/c1-4-6-13-18-24(35-27(33)22-28(3)20-21-34-26(32)16-5-2)23(29)17-14-11-9-7-8-10-12-15-19-25(30)31/h11,14,23-24,29H,4-10,12-13,15-22H2,1-3H3,(H,30,31)/b14-11-
InChIKeyIPKBHEJDRSQMMD-KAMYIIQDSA-N
MW499.69 g/mol
LogP4.88
Rot. Bonds23

About (Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid

(Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid (PubChem CID 118016783) has the molecular formula C27H49NO7 and a molecular weight of 499.69 g/mol. Its IUPAC name is (Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid
PubChem CID118016783
Molecular FormulaC27H49NO7
Molecular Weight499.69 g/mol
Exact Mass499.35
IUPAC Name(Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC(OC(=O)CN(C)CCOC(=O)CCC)C(O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C27H49NO7/c1-4-6-13-18-24(35-27(33)22-28(3)20-21-34-26(32)16-5-2)23(29)17-14-11-9-7-8-10-12-15-19-25(30)31/h11,14,23-24,29H,4-10,12-13,15-22H2,1-3H3,(H,30,31)/b14-11-
InChIKeyIPKBHEJDRSQMMD-KAMYIIQDSA-N
XLogP4.88
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.69
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate
CID 118016751
10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid
CID 118016741
10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid
CID 118016793
5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate
CID 118016825
2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride
CID 159343166
2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 118330380
13-amino-12-hydroxyoctadec-9-enoic acid
CID 91250953
18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid
CID 91488204
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
CID 123342569
2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium
CID 123895854
2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
CID 118013071

Frequently Asked Questions

What is the IUPAC name of (Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of (Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid (CID 118016783) is (Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for (Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for (Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid is CCCCCC(OC(=O)CN(C)CCOC(=O)CCC)C(O)C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid?
The InChIKey is IPKBHEJDRSQMMD-KAMYIIQDSA-N. The full InChI is InChI=1S/C27H49NO7/c1-4-6-13-18-24(35-27(33)22-28(3)20-21-34-26(32)16-5-2)23(29)17-14-11-9-7-8-10-12-15-19-25(30)31/h11,14,23-24,29H,4-10,12-13,15-22H2,1-3H3,(H,30,31)/b14-11-.
What are the key properties of (Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid?
(Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid has a molecular weight of 499.69 g/mol, XLogP of 4.88, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 118016783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).