bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate

C27H48O12 — CID 54155676

IUPACbis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)OCCOCCOCCOC1CCCCO1)C(=O)OCCOCCOCCOC1CCCCO1
InChIInChI=1S/C27H48O12/c1-27(2,25(28)38-21-17-32-13-11-30-15-19-36-23-7-3-5-9-34-23)26(29)39-22-18-33-14-12-31-16-20-37-24-8-4-6-10-35-24/h23-24H,3-22H2,1-2H3
InChIKeyOKWHXALSILXSJB-UHFFFAOYSA-N
MW564.67 g/mol
LogP2.25
Rot. Bonds22

About bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate

bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate (PubChem CID 54155676) has the molecular formula C27H48O12 and a molecular weight of 564.67 g/mol. Its IUPAC name is bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namebis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate
PubChem CID54155676
Molecular FormulaC27H48O12
Molecular Weight564.67 g/mol
Exact Mass564.31
IUPAC Namebis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)OCCOCCOCCOC1CCCCO1)C(=O)OCCOCCOCCOC1CCCCO1
InChIInChI=1S/C27H48O12/c1-27(2,25(28)38-21-17-32-13-11-30-15-19-36-23-7-3-5-9-34-23)26(29)39-22-18-33-14-12-31-16-20-37-24-8-4-6-10-35-24/h23-24H,3-22H2,1-2H3
InChIKeyOKWHXALSILXSJB-UHFFFAOYSA-N
XLogP2.25
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
2-[2-[2-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 119058274
2-[2-[2-[2-[2-[(2S)-oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 124522873
2-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]oxolane
CID 70907878
2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane
CID 11181986
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
2-[2-(oxan-2-yloxy)ethoxy]ethanol;2-(2-propoxyethoxy)oxane
CID 160999917
2-[2-[2-[2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 10646224
4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one
CID 57072264
2-(oxan-2-yloxy)ethyl propaneperoxoate
CID 91031112
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
(E)-5-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pent-2-enoic acid
CID 139578710

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate?
The IUPAC name of bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate (CID 54155676) is bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate.
What is the SMILES notation for bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate?
The canonical SMILES for bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate is CC(C)(C(=O)OCCOCCOCCOC1CCCCO1)C(=O)OCCOCCOCCOC1CCCCO1.
What is the InChIKey of bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate?
The InChIKey is OKWHXALSILXSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O12/c1-27(2,25(28)38-21-17-32-13-11-30-15-19-36-23-7-3-5-9-34-23)26(29)39-22-18-33-14-12-31-16-20-37-24-8-4-6-10-35-24/h23-24H,3-22H2,1-2H3.
What are the key properties of bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate?
bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate has a molecular weight of 564.67 g/mol, XLogP of 2.25, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate is sourced from PubChem (CID 54155676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).