2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate

C22H35NO5 — CID 87754910

IUPAC2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate
SMILESCCNCCOCCOC(=O)Oc1c(C)c(C)cc(C)c1C(C)(C)CC(C)=O
InChIInChI=1S/C22H35NO5/c1-8-23-9-10-26-11-12-27-21(25)28-20-18(5)15(2)13-16(3)19(20)22(6,7)14-17(4)24/h13,23H,8-12,14H2,1-7H3
InChIKeyUKHOYOQOSRZODE-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.01
Rot. Bonds11

About 2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate

2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate (PubChem CID 87754910) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate.

Molecular Properties

Compound Name2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate
PubChem CID87754910
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate
SMILESCCNCCOCCOC(=O)Oc1c(C)c(C)cc(C)c1C(C)(C)CC(C)=O
InChIInChI=1S/C22H35NO5/c1-8-23-9-10-26-11-12-27-21(25)28-20-18(5)15(2)13-16(3)19(20)22(6,7)14-17(4)24/h13,23H,8-12,14H2,1-7H3
InChIKeyUKHOYOQOSRZODE-UHFFFAOYSA-N
XLogP4.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate?
The IUPAC name of 2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate (CID 87754910) is 2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate.
What is the SMILES notation for 2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate?
The canonical SMILES for 2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate is CCNCCOCCOC(=O)Oc1c(C)c(C)cc(C)c1C(C)(C)CC(C)=O.
What is the InChIKey of 2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate?
The InChIKey is UKHOYOQOSRZODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-8-23-9-10-26-11-12-27-21(25)28-20-18(5)15(2)13-16(3)19(20)22(6,7)14-17(4)24/h13,23H,8-12,14H2,1-7H3.
What are the key properties of 2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate?
2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate has a molecular weight of 393.52 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)ethoxy]ethyl [2,3,5-trimethyl-6-(2-methyl-4-oxopentan-2-yl)phenyl] carbonate is sourced from PubChem (CID 87754910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).