1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate

C23H44O6 — CID 89147992

IUPAC1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate
SMILESCCCC(CCCC(=O)OC(C)OCCOC(C)C(C)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C23H44O6/c1-9-12-20(22(25)29-23(6,7)8)13-11-14-21(24)28-19(5)27-16-15-26-18(4)17(3)10-2/h17-20H,9-16H2,1-8H3
InChIKeyNEERLPSWMPSVRR-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.27
Rot. Bonds15

About 1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate

1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate (PubChem CID 89147992) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate
PubChem CID89147992
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate
SMILESCCCC(CCCC(=O)OC(C)OCCOC(C)C(C)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C23H44O6/c1-9-12-20(22(25)29-23(6,7)8)13-11-14-21(24)28-19(5)27-16-15-26-18(4)17(3)10-2/h17-20H,9-16H2,1-8H3
InChIKeyNEERLPSWMPSVRR-UHFFFAOYSA-N
XLogP5.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate?
The IUPAC name of 1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate (CID 89147992) is 1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate is CCCC(CCCC(=O)OC(C)OCCOC(C)C(C)CC)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate?
The InChIKey is NEERLPSWMPSVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6/c1-9-12-20(22(25)29-23(6,7)8)13-11-14-21(24)28-19(5)27-16-15-26-18(4)17(3)10-2/h17-20H,9-16H2,1-8H3.
What are the key properties of 1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate?
1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate has a molecular weight of 416.60 g/mol, XLogP of 5.27, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-[1-[2-(3-methylpentan-2-yloxy)ethoxy]ethyl] 2-propylhexanedioate is sourced from PubChem (CID 89147992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).