1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane

C30H62O12 — CID 54037318

IUPAC1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane
SMILESCCOCCOCC(OCCOCC)C(OCCOCC)C(OCCOCC)C(COCCOCC)OCCOCC
InChIInChI=1S/C30H62O12/c1-7-31-13-15-37-25-27(39-21-17-33-9-3)29(41-23-19-35-11-5)30(42-24-20-36-12-6)28(40-22-18-34-10-4)26-38-16-14-32-8-2/h27-30H,7-26H2,1-6H3
InChIKeyLJWIWQFBOGKKHG-UHFFFAOYSA-N
MW614.81 g/mol
LogP2.78
Rot. Bonds35

About 1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane

1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane (PubChem CID 54037318) has the molecular formula C30H62O12 and a molecular weight of 614.81 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane
PubChem CID54037318
Molecular FormulaC30H62O12
Molecular Weight614.81 g/mol
Exact Mass614.42
IUPAC Name1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane
SMILESCCOCCOCC(OCCOCC)C(OCCOCC)C(OCCOCC)C(COCCOCC)OCCOCC
InChIInChI=1S/C30H62O12/c1-7-31-13-15-37-25-27(39-21-17-33-9-3)29(41-23-19-35-11-5)30(42-24-20-36-12-6)28(40-22-18-34-10-4)26-38-16-14-32-8-2/h27-30H,7-26H2,1-6H3
InChIKeyLJWIWQFBOGKKHG-UHFFFAOYSA-N
XLogP2.78
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.81
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane?
The IUPAC name of 1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane (CID 54037318) is 1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane.
What is the SMILES notation for 1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane?
The canonical SMILES for 1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane is CCOCCOCC(OCCOCC)C(OCCOCC)C(OCCOCC)C(COCCOCC)OCCOCC.
What is the InChIKey of 1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane?
The InChIKey is LJWIWQFBOGKKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O12/c1-7-31-13-15-37-25-27(39-21-17-33-9-3)29(41-23-19-35-11-5)30(42-24-20-36-12-6)28(40-22-18-34-10-4)26-38-16-14-32-8-2/h27-30H,7-26H2,1-6H3.
What are the key properties of 1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane?
1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane has a molecular weight of 614.81 g/mol, XLogP of 2.78, 35 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis(2-ethoxyethoxy)hexane is sourced from PubChem (CID 54037318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).