1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene

C24H42O2 — CID 123444498

IUPAC1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene
SMILESCC(OCCC1CCCCC1)OC1=CC(C(C(C)C)C(C)(C)C)=CCC1
InChIInChI=1S/C24H42O2/c1-18(2)23(24(4,5)6)21-13-10-14-22(17-21)26-19(3)25-16-15-20-11-8-7-9-12-20/h13,17-20,23H,7-12,14-16H2,1-6H3
InChIKeyJIYPABZBFBUIRQ-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.26
Rot. Bonds8

About 1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene

1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene (PubChem CID 123444498) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene
PubChem CID123444498
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene
SMILESCC(OCCC1CCCCC1)OC1=CC(C(C(C)C)C(C)(C)C)=CCC1
InChIInChI=1S/C24H42O2/c1-18(2)23(24(4,5)6)21-13-10-14-22(17-21)26-19(3)25-16-15-20-11-8-7-9-12-20/h13,17-20,23H,7-12,14-16H2,1-6H3
InChIKeyJIYPABZBFBUIRQ-UHFFFAOYSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene (CID 123444498) is 1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene is CC(OCCC1CCCCC1)OC1=CC(C(C(C)C)C(C)(C)C)=CCC1.
What is the InChIKey of 1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
The InChIKey is JIYPABZBFBUIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-18(2)23(24(4,5)6)21-13-10-14-22(17-21)26-19(3)25-16-15-20-11-8-7-9-12-20/h13,17-20,23H,7-12,14-16H2,1-6H3.
What are the key properties of 1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene has a molecular weight of 362.60 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyclohexylethoxy)ethoxy]-3-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123444498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).