bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate

C43H67NO6 — CID 14473790

IUPACbis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
SMILESCCCCCCCCCCCCOc1ccc(OC(=O)C2CCN(C(=O)Oc3ccc(OCCCCCCCCCCCC)cc3)CC2)cc1
InChIInChI=1S/C43H67NO6/c1-3-5-7-9-11-13-15-17-19-21-35-47-38-23-27-40(28-24-38)49-42(45)37-31-33-44(34-32-37)43(46)50-41-29-25-39(26-30-41)48-36-22-20-18-16-14-12-10-8-6-4-2/h23-30,37H,3-22,31-36H2,1-2H3
InChIKeyIBFROVSQNUSGAQ-UHFFFAOYSA-N
MW694.01 g/mol
LogP12.10
Rot. Bonds27

About bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate

bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate (PubChem CID 14473790) has the molecular formula C43H67NO6 and a molecular weight of 694.01 g/mol. Its IUPAC name is bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
PubChem CID14473790
Molecular FormulaC43H67NO6
Molecular Weight694.01 g/mol
Exact Mass693.50
IUPAC Namebis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
SMILESCCCCCCCCCCCCOc1ccc(OC(=O)C2CCN(C(=O)Oc3ccc(OCCCCCCCCCCCC)cc3)CC2)cc1
InChIInChI=1S/C43H67NO6/c1-3-5-7-9-11-13-15-17-19-21-35-47-38-23-27-40(28-24-38)49-42(45)37-31-33-44(34-32-37)43(46)50-41-29-25-39(26-30-41)48-36-22-20-18-16-14-12-10-8-6-4-2/h23-30,37H,3-22,31-36H2,1-2H3
InChIKeyIBFROVSQNUSGAQ-UHFFFAOYSA-N
XLogP12.10
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.01
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473778
1-O-[4-(4-decoxyphenoxy)carbonylphenyl] 4-O-octyl piperidine-1,4-dicarboxylate
CID 14473784
4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473774
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
CID 18598209
(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
CID 33176953
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
(4-ethoxyphenyl) 4-aminopiperidine-1-carboxylate
CID 116819285
1-acetyl-N-(4-hexoxyphenyl)piperidine-4-carboxamide
CID 108792203

Frequently Asked Questions

What is the IUPAC name of bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate?
The IUPAC name of bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate (CID 14473790) is bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate is CCCCCCCCCCCCOc1ccc(OC(=O)C2CCN(C(=O)Oc3ccc(OCCCCCCCCCCCC)cc3)CC2)cc1.
What is the InChIKey of bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate?
The InChIKey is IBFROVSQNUSGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67NO6/c1-3-5-7-9-11-13-15-17-19-21-35-47-38-23-27-40(28-24-38)49-42(45)37-31-33-44(34-32-37)43(46)50-41-29-25-39(26-30-41)48-36-22-20-18-16-14-12-10-8-6-4-2/h23-30,37H,3-22,31-36H2,1-2H3.
What are the key properties of bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate?
bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate has a molecular weight of 694.01 g/mol, XLogP of 12.10, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 14473790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).