4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid

C39H73NO6 — CID 170166690

IUPAC4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid
SMILESCCCCCCC(CCCC)CC(CCCC(=O)OCC(C)OC(=O)C1CCCCN1)(CC(CCCC)CCCCCC)C(=O)O
InChIInChI=1S/C39H73NO6/c1-6-10-14-16-23-33(21-12-8-3)29-39(38(43)44,30-34(22-13-9-4)24-17-15-11-7-2)27-20-26-36(41)45-31-32(5)46-37(42)35-25-18-19-28-40-35/h32-35,40H,6-31H2,1-5H3,(H,43,44)
InChIKeyDSZIGTRSHQQITC-UHFFFAOYSA-N
MW652.01 g/mol
LogP10.18
Rot. Bonds29

About 4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid

4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid (PubChem CID 170166690) has the molecular formula C39H73NO6 and a molecular weight of 652.01 g/mol. Its IUPAC name is 4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid.

Molecular Properties

Compound Name4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid
PubChem CID170166690
Molecular FormulaC39H73NO6
Molecular Weight652.01 g/mol
Exact Mass651.54
IUPAC Name4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid
SMILESCCCCCCC(CCCC)CC(CCCC(=O)OCC(C)OC(=O)C1CCCCN1)(CC(CCCC)CCCCCC)C(=O)O
InChIInChI=1S/C39H73NO6/c1-6-10-14-16-23-33(21-12-8-3)29-39(38(43)44,30-34(22-13-9-4)24-17-15-11-7-2)27-20-26-36(41)45-31-32(5)46-37(42)35-25-18-19-28-40-35/h32-35,40H,6-31H2,1-5H3,(H,43,44)
InChIKeyDSZIGTRSHQQITC-UHFFFAOYSA-N
XLogP10.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.01
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetradecan-7-yl piperidine-2-carboxylate
CID 167096260
pentan-2-yl piperidine-2-carboxylate
CID 102982469
pentan-2-yl azepane-2-carboxylate
CID 102982576
(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
CID 176905476
hexyl azocane-2-carboxylate
CID 114239843
[(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate
CID 125471378
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid?
The IUPAC name of 4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid (CID 170166690) is 4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid.
What is the SMILES notation for 4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid?
The canonical SMILES for 4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid is CCCCCCC(CCCC)CC(CCCC(=O)OCC(C)OC(=O)C1CCCCN1)(CC(CCCC)CCCCCC)C(=O)O.
What is the InChIKey of 4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid?
The InChIKey is DSZIGTRSHQQITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73NO6/c1-6-10-14-16-23-33(21-12-8-3)29-39(38(43)44,30-34(22-13-9-4)24-17-15-11-7-2)27-20-26-36(41)45-31-32(5)46-37(42)35-25-18-19-28-40-35/h32-35,40H,6-31H2,1-5H3,(H,43,44).
What are the key properties of 4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid?
4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid has a molecular weight of 652.01 g/mol, XLogP of 10.18, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(2-butyloctyl)-2-[4-oxo-4-[2-(piperidine-2-carbonyloxy)propoxy]butyl]decanoic acid is sourced from PubChem (CID 170166690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).