ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate

C20H40N2O2 — CID 166903706

IUPACethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate
SMILESCCCCCCC(C)(CCCCC)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H40N2O2/c1-5-8-10-12-14-20(4,13-11-9-6-2)22-17-15-21(16-18-22)19(23)24-7-3/h5-18H2,1-4H3
InChIKeyFXOYWRQEOMOMCG-UHFFFAOYSA-N
MW340.55 g/mol
LogP5.07
Rot. Bonds11

About ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate

ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate (PubChem CID 166903706) has the molecular formula C20H40N2O2 and a molecular weight of 340.55 g/mol. Its IUPAC name is ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate
PubChem CID166903706
Molecular FormulaC20H40N2O2
Molecular Weight340.55 g/mol
Exact Mass340.31
IUPAC Nameethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate
SMILESCCCCCCC(C)(CCCCC)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H40N2O2/c1-5-8-10-12-14-20(4,13-11-9-6-2)22-17-15-21(16-18-22)19(23)24-7-3/h5-18H2,1-4H3
InChIKeyFXOYWRQEOMOMCG-UHFFFAOYSA-N
XLogP5.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate (CID 166903706) is ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate is CCCCCCC(C)(CCCCC)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate?
The InChIKey is FXOYWRQEOMOMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O2/c1-5-8-10-12-14-20(4,13-11-9-6-2)22-17-15-21(16-18-22)19(23)24-7-3/h5-18H2,1-4H3.
What are the key properties of ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate?
ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate has a molecular weight of 340.55 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 166903706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).