bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate

C29H52O14 — CID 88894831

IUPACbis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOC(=O)CC(=O)OCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C29H52O14/c1-28(2,3)42-24(30)7-9-34-11-13-36-15-17-38-19-21-40-26(32)23-27(33)41-22-20-39-18-16-37-14-12-35-10-8-25(31)43-29(4,5)6/h7-23H2,1-6H3
InChIKeyBYWRZPBBWPLMFV-UHFFFAOYSA-N
MW624.72 g/mol
LogP2.03
Rot. Bonds26

About bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate

bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate (PubChem CID 88894831) has the molecular formula C29H52O14 and a molecular weight of 624.72 g/mol. Its IUPAC name is bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate.

Molecular Properties

Compound Namebis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate
PubChem CID88894831
Molecular FormulaC29H52O14
Molecular Weight624.72 g/mol
Exact Mass624.34
IUPAC Namebis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOC(=O)CC(=O)OCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C29H52O14/c1-28(2,3)42-24(30)7-9-34-11-13-36-15-17-38-19-21-40-26(32)23-27(33)41-22-20-39-18-16-37-14-12-35-10-8-25(31)43-29(4,5)6/h7-23H2,1-6H3
InChIKeyBYWRZPBBWPLMFV-UHFFFAOYSA-N
XLogP2.03
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate?
The IUPAC name of bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate (CID 88894831) is bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate.
What is the SMILES notation for bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate?
The canonical SMILES for bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate is CC(C)(C)OC(=O)CCOCCOCCOCCOC(=O)CC(=O)OCCOCCOCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate?
The InChIKey is BYWRZPBBWPLMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O14/c1-28(2,3)42-24(30)7-9-34-11-13-36-15-17-38-19-21-40-26(32)23-27(33)41-22-20-39-18-16-37-14-12-35-10-8-25(31)43-29(4,5)6/h7-23H2,1-6H3.
What are the key properties of bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate?
bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate has a molecular weight of 624.72 g/mol, XLogP of 2.03, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl] propanedioate is sourced from PubChem (CID 88894831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).