3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene

C24H44O2 — CID 123401762

IUPAC3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene
SMILESCCC(CC(C)(C)C)C1CC=CC(OC(C)OCCC2CCCCC2)C1
InChIInChI=1S/C24H44O2/c1-6-21(18-24(3,4)5)22-13-10-14-23(17-22)26-19(2)25-16-15-20-11-8-7-9-12-20/h10,14,19-23H,6-9,11-13,15-18H2,1-5H3
InChIKeyUQXLEFVJDJTDCI-UHFFFAOYSA-N
MW364.61 g/mol
LogP7.13
Rot. Bonds9

About 3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene

3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene (PubChem CID 123401762) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene.

Molecular Properties

Compound Name3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene
PubChem CID123401762
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene
SMILESCCC(CC(C)(C)C)C1CC=CC(OC(C)OCCC2CCCCC2)C1
InChIInChI=1S/C24H44O2/c1-6-21(18-24(3,4)5)22-13-10-14-23(17-22)26-19(2)25-16-15-20-11-8-7-9-12-20/h10,14,19-23H,6-9,11-13,15-18H2,1-5H3
InChIKeyUQXLEFVJDJTDCI-UHFFFAOYSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene?
The IUPAC name of 3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene (CID 123401762) is 3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene.
What is the SMILES notation for 3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene?
The canonical SMILES for 3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene is CCC(CC(C)(C)C)C1CC=CC(OC(C)OCCC2CCCCC2)C1.
What is the InChIKey of 3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene?
The InChIKey is UQXLEFVJDJTDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2/c1-6-21(18-24(3,4)5)22-13-10-14-23(17-22)26-19(2)25-16-15-20-11-8-7-9-12-20/h10,14,19-23H,6-9,11-13,15-18H2,1-5H3.
What are the key properties of 3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene?
3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene has a molecular weight of 364.61 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene is sourced from PubChem (CID 123401762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).