[3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C22H40O7 — CID 90804519

IUPAC[3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCOC(C)OC(=O)CCOC(=O)CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H40O7/c1-10-26-16(2)29-18(24)12-13-27-17(23)11-14-28-19(25)22(9,21(6,7)8)15-20(3,4)5/h16H,10-15H2,1-9H3
InChIKeyFWJXVFWSUSSLCS-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.27
Rot. Bonds11

About [3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 90804519) has the molecular formula C22H40O7 and a molecular weight of 416.56 g/mol. Its IUPAC name is [3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID90804519
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name[3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCOC(C)OC(=O)CCOC(=O)CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H40O7/c1-10-26-16(2)29-18(24)12-13-27-17(23)11-14-28-19(25)22(9,21(6,7)8)15-20(3,4)5/h16H,10-15H2,1-9H3
InChIKeyFWJXVFWSUSSLCS-UHFFFAOYSA-N
XLogP4.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 90804519) is [3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CCOC(C)OC(=O)CCOC(=O)CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of [3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is FWJXVFWSUSSLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O7/c1-10-26-16(2)29-18(24)12-13-27-17(23)11-14-28-19(25)22(9,21(6,7)8)15-20(3,4)5/h16H,10-15H2,1-9H3.
What are the key properties of [3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 416.56 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1-ethoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 90804519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).