10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate

C64H122N2O8 — CID 160930661

IUPAC10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)O)COC(=O)C1CCN(C)CC1.CCCCCCCCCCC(CCCCCCCCC(=O)OCCCCCCCC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C36H69NO4.C28H53NO4/c1-4-6-8-10-12-13-16-20-24-33(32-41-36(39)34-27-29-37(3)30-28-34)25-21-17-14-15-18-22-26-35(38)40-31-23-19-11-9-7-5-2;1-3-4-5-6-7-8-11-14-17-25(18-15-12-9-10-13-16-19-27(30)31)24-33-28(32)26-20-22-29(2)23-21-26/h33-34H,4-32H2,1-3H3;25-26H,3-24H2,1-2H3,(H,30,31)
InChIKeySTFKMCQQGLYJAU-UHFFFAOYSA-N
MW1047.69 g/mol
LogP17.27
Rot. Bonds49

About 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate

10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate (PubChem CID 160930661) has the molecular formula C64H122N2O8 and a molecular weight of 1047.69 g/mol. Its IUPAC name is 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
PubChem CID160930661
Molecular FormulaC64H122N2O8
Molecular Weight1047.69 g/mol
Exact Mass1046.92
IUPAC Name10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)O)COC(=O)C1CCN(C)CC1.CCCCCCCCCCC(CCCCCCCCC(=O)OCCCCCCCC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C36H69NO4.C28H53NO4/c1-4-6-8-10-12-13-16-20-24-33(32-41-36(39)34-27-29-37(3)30-28-34)25-21-17-14-15-18-22-26-35(38)40-31-23-19-11-9-7-5-2;1-3-4-5-6-7-8-11-14-17-25(18-15-12-9-10-13-16-19-27(30)31)24-33-28(32)26-20-22-29(2)23-21-26/h33-34H,4-32H2,1-3H3;25-26H,3-24H2,1-2H3,(H,30,31)
InChIKeySTFKMCQQGLYJAU-UHFFFAOYSA-N
XLogP17.27
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.69
LogP ≤ 517.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate with MolForge

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Related Compounds

bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid
CID 158503536
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 147371942
(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate
CID 155264091
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
CID 145422057
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594

Frequently Asked Questions

What is the IUPAC name of 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate (CID 160930661) is 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate is CCCCCCCCCCC(CCCCCCCCC(=O)O)COC(=O)C1CCN(C)CC1.CCCCCCCCCCC(CCCCCCCCC(=O)OCCCCCCCC)COC(=O)C1CCN(C)CC1.
What is the InChIKey of 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate?
The InChIKey is STFKMCQQGLYJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO4.C28H53NO4/c1-4-6-8-10-12-13-16-20-24-33(32-41-36(39)34-27-29-37(3)30-28-34)25-21-17-14-15-18-22-26-35(38)40-31-23-19-11-9-7-5-2;1-3-4-5-6-7-8-11-14-17-25(18-15-12-9-10-13-16-19-27(30)31)24-33-28(32)26-20-22-29(2)23-21-26/h33-34H,4-32H2,1-3H3;25-26H,3-24H2,1-2H3,(H,30,31).
What are the key properties of 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate?
10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate has a molecular weight of 1047.69 g/mol, XLogP of 17.27, 49 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 160930661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).