11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane

C26H42O5 — CID 170010764

IUPAC11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane
SMILESCOCCOCCOc1c(C)cc(C)cc1C1OC2CCCCCCCC(CCC2)O1
InChIInChI=1S/C26H42O5/c1-20-18-21(2)25(29-17-16-28-15-14-27-3)24(19-20)26-30-22-10-7-5-4-6-8-11-23(31-26)13-9-12-22/h18-19,22-23,26H,4-17H2,1-3H3
InChIKeyPAWVALVGVZLYHM-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.04
Rot. Bonds8

About 11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane

11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane (PubChem CID 170010764) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane.

Molecular Properties

Compound Name11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane
PubChem CID170010764
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane
SMILESCOCCOCCOc1c(C)cc(C)cc1C1OC2CCCCCCCC(CCC2)O1
InChIInChI=1S/C26H42O5/c1-20-18-21(2)25(29-17-16-28-15-14-27-3)24(19-20)26-30-22-10-7-5-4-6-8-11-23(31-26)13-9-12-22/h18-19,22-23,26H,4-17H2,1-3H3
InChIKeyPAWVALVGVZLYHM-UHFFFAOYSA-N
XLogP6.04
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane?
The IUPAC name of 11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane (CID 170010764) is 11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane.
What is the SMILES notation for 11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane?
The canonical SMILES for 11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane is COCCOCCOc1c(C)cc(C)cc1C1OC2CCCCCCCC(CCC2)O1.
What is the InChIKey of 11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane?
The InChIKey is PAWVALVGVZLYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-20-18-21(2)25(29-17-16-28-15-14-27-3)24(19-20)26-30-22-10-7-5-4-6-8-11-23(31-26)13-9-12-22/h18-19,22-23,26H,4-17H2,1-3H3.
What are the key properties of 11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane?
11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane has a molecular weight of 434.62 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]-10,12-dioxabicyclo[7.3.3]pentadecane is sourced from PubChem (CID 170010764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).