bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate

C34H62O12 — CID 123549682

IUPACbis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate
SMILESCC(C)OC(C)COC(=O)C(C)(C)OC(C)COC(=O)C(C)CC(C)(C)C(=O)OCC(C)OC(C)(C)C(=O)OCC(C)OC(C)C
InChIInChI=1S/C34H62O12/c1-21(2)43-24(6)17-41-30(37)33(12,13)45-26(8)19-39-28(35)23(5)16-32(10,11)29(36)40-20-27(9)46-34(14,15)31(38)42-18-25(7)44-22(3)4/h21-27H,16-20H2,1-15H3
InChIKeyGDPUJWRFVGHGMJ-UHFFFAOYSA-N
MW662.86 g/mol
LogP5.21
Rot. Bonds22

About bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate

bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate (PubChem CID 123549682) has the molecular formula C34H62O12 and a molecular weight of 662.86 g/mol. Its IUPAC name is bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Namebis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate
PubChem CID123549682
Molecular FormulaC34H62O12
Molecular Weight662.86 g/mol
Exact Mass662.42
IUPAC Namebis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate
SMILESCC(C)OC(C)COC(=O)C(C)(C)OC(C)COC(=O)C(C)CC(C)(C)C(=O)OCC(C)OC(C)(C)C(=O)OCC(C)OC(C)C
InChIInChI=1S/C34H62O12/c1-21(2)43-24(6)17-41-30(37)33(12,13)45-26(8)19-39-28(35)23(5)16-32(10,11)29(36)40-20-27(9)46-34(14,15)31(38)42-18-25(7)44-22(3)4/h21-27H,16-20H2,1-15H3
InChIKeyGDPUJWRFVGHGMJ-UHFFFAOYSA-N
XLogP5.21
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate?
The IUPAC name of bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate (CID 123549682) is bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate.
What is the SMILES notation for bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate?
The canonical SMILES for bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate is CC(C)OC(C)COC(=O)C(C)(C)OC(C)COC(=O)C(C)CC(C)(C)C(=O)OCC(C)OC(C)(C)C(=O)OCC(C)OC(C)C.
What is the InChIKey of bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate?
The InChIKey is GDPUJWRFVGHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O12/c1-21(2)43-24(6)17-41-30(37)33(12,13)45-26(8)19-39-28(35)23(5)16-32(10,11)29(36)40-20-27(9)46-34(14,15)31(38)42-18-25(7)44-22(3)4/h21-27H,16-20H2,1-15H3.
What are the key properties of bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate?
bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate has a molecular weight of 662.86 g/mol, XLogP of 5.21, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate is sourced from PubChem (CID 123549682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).