butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate

C32H63NO3 — CID 170968486

IUPACbutyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate
SMILESCCCCCCCC(CCCCCC)COCCCC1(CCCC)CCN(C(=O)OCCCC)CC1
InChIInChI=1S/C32H63NO3/c1-5-9-13-15-17-20-30(19-16-14-10-6-2)29-35-27-18-22-32(21-11-7-3)23-25-33(26-24-32)31(34)36-28-12-8-4/h30H,5-29H2,1-4H3
InChIKeyWUWVYNFXPUFBIL-UHFFFAOYSA-N
MW509.86 g/mol
LogP9.94
Rot. Bonds23

About butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate

butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate (PubChem CID 170968486) has the molecular formula C32H63NO3 and a molecular weight of 509.86 g/mol. Its IUPAC name is butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate
PubChem CID170968486
Molecular FormulaC32H63NO3
Molecular Weight509.86 g/mol
Exact Mass509.48
IUPAC Namebutyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate
SMILESCCCCCCCC(CCCCCC)COCCCC1(CCCC)CCN(C(=O)OCCCC)CC1
InChIInChI=1S/C32H63NO3/c1-5-9-13-15-17-20-30(19-16-14-10-6-2)29-35-27-18-22-32(21-11-7-3)23-25-33(26-24-32)31(34)36-28-12-8-4/h30H,5-29H2,1-4H3
InChIKeyWUWVYNFXPUFBIL-UHFFFAOYSA-N
XLogP9.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(butoxymethyl)henicosane
CID 87840055
butyl aziridine-1-carboxylate
CID 12641
[11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
CID 90211879
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
9-(tetradecoxymethyl)nonadecane
CID 142746550
[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
CID 118403769
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
6-(2-butyloctoxy)hexanamide
CID 175423769
2-(2-tetradecyloctadecoxy)ethanamine
CID 139605045
2-(2-dodecylhexadecoxy)ethanamine
CID 139605053
2-(2-hexyldecoxy)ethanamine
CID 139605050

Frequently Asked Questions

What is the IUPAC name of butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate (CID 170968486) is butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate is CCCCCCCC(CCCCCC)COCCCC1(CCCC)CCN(C(=O)OCCCC)CC1.
What is the InChIKey of butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate?
The InChIKey is WUWVYNFXPUFBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO3/c1-5-9-13-15-17-20-30(19-16-14-10-6-2)29-35-27-18-22-32(21-11-7-3)23-25-33(26-24-32)31(34)36-28-12-8-4/h30H,5-29H2,1-4H3.
What are the key properties of butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate?
butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate has a molecular weight of 509.86 g/mol, XLogP of 9.94, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-butyl-4-[3-(2-hexylnonoxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 170968486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).