ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate

C22H42N2O3 — CID 91127346

IUPACethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate
SMILESC=C(C)C(C)(CC)CC(C)(C)C(NC(=O)C(C)NC)C(C)CC(=O)OCC
InChIInChI=1S/C22H42N2O3/c1-11-22(9,15(3)4)14-21(7,8)19(24-20(26)17(6)23-10)16(5)13-18(25)27-12-2/h16-17,19,23H,3,11-14H2,1-2,4-10H3,(H,24,26)
InChIKeyDDIPNWPABKSDEZ-UHFFFAOYSA-N
MW382.59 g/mol
LogP4.08
Rot. Bonds12

About ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate

ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate (PubChem CID 91127346) has the molecular formula C22H42N2O3 and a molecular weight of 382.59 g/mol. Its IUPAC name is ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate.

Molecular Properties

Compound Nameethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate
PubChem CID91127346
Molecular FormulaC22H42N2O3
Molecular Weight382.59 g/mol
Exact Mass382.32
IUPAC Nameethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate
SMILESC=C(C)C(C)(CC)CC(C)(C)C(NC(=O)C(C)NC)C(C)CC(=O)OCC
InChIInChI=1S/C22H42N2O3/c1-11-22(9,15(3)4)14-21(7,8)19(24-20(26)17(6)23-10)16(5)13-18(25)27-12-2/h16-17,19,23H,3,11-14H2,1-2,4-10H3,(H,24,26)
InChIKeyDDIPNWPABKSDEZ-UHFFFAOYSA-N
XLogP4.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate?
The IUPAC name of ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate (CID 91127346) is ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate.
What is the SMILES notation for ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate?
The canonical SMILES for ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate is C=C(C)C(C)(CC)CC(C)(C)C(NC(=O)C(C)NC)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate?
The InChIKey is DDIPNWPABKSDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O3/c1-11-22(9,15(3)4)14-21(7,8)19(24-20(26)17(6)23-10)16(5)13-18(25)27-12-2/h16-17,19,23H,3,11-14H2,1-2,4-10H3,(H,24,26).
What are the key properties of ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate?
ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate has a molecular weight of 382.59 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate is sourced from PubChem (CID 91127346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).