ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate

C25H42N2O5 — CID 11305487

IUPACethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate
SMILESCCOC(=O)CCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H42N2O5/c1-2-31-22(28)9-6-4-3-5-7-12-32-23(29)10-8-11-26-24(30)27-25-16-19-13-20(17-25)15-21(14-19)18-25/h19-21H,2-18H2,1H3,(H2,26,27,30)
InChIKeyTXTMGXWASHEWKO-UHFFFAOYSA-N
MW450.62 g/mol
LogP4.48
Rot. Bonds14

About ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate

ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate (PubChem CID 11305487) has the molecular formula C25H42N2O5 and a molecular weight of 450.62 g/mol. Its IUPAC name is ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate.

Molecular Properties

Compound Nameethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate
PubChem CID11305487
Molecular FormulaC25H42N2O5
Molecular Weight450.62 g/mol
Exact Mass450.31
IUPAC Nameethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate
SMILESCCOC(=O)CCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H42N2O5/c1-2-31-22(28)9-6-4-3-5-7-12-32-23(29)10-8-11-26-24(30)27-25-16-19-13-20(17-25)15-21(14-19)18-25/h19-21H,2-18H2,1H3,(H2,26,27,30)
InChIKeyTXTMGXWASHEWKO-UHFFFAOYSA-N
XLogP4.48
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate?
The IUPAC name of ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate (CID 11305487) is ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate.
What is the SMILES notation for ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate?
The canonical SMILES for ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate is CCOC(=O)CCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate?
The InChIKey is TXTMGXWASHEWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O5/c1-2-31-22(28)9-6-4-3-5-7-12-32-23(29)10-8-11-26-24(30)27-25-16-19-13-20(17-25)15-21(14-19)18-25/h19-21H,2-18H2,1H3,(H2,26,27,30).
What are the key properties of ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate?
ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate has a molecular weight of 450.62 g/mol, XLogP of 4.48, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[4-(1-adamantylcarbamoylamino)butanoyloxy]octanoate is sourced from PubChem (CID 11305487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).