3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene

C22H40O2 — CID 123498389

IUPAC3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene
SMILESCC(OC1C=CC(C(C(C)C)C(C)(C)C)CC1)OC1CCCCC1
InChIInChI=1S/C22H40O2/c1-16(2)21(22(4,5)6)18-12-14-20(15-13-18)24-17(3)23-19-10-8-7-9-11-19/h12,14,16-21H,7-11,13,15H2,1-6H3
InChIKeyIUCKQICTHUZCBR-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.35
Rot. Bonds6

About 3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene

3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene (PubChem CID 123498389) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene.

Molecular Properties

Compound Name3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene
PubChem CID123498389
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene
SMILESCC(OC1C=CC(C(C(C)C)C(C)(C)C)CC1)OC1CCCCC1
InChIInChI=1S/C22H40O2/c1-16(2)21(22(4,5)6)18-12-14-20(15-13-18)24-17(3)23-19-10-8-7-9-11-19/h12,14,16-21H,7-11,13,15H2,1-6H3
InChIKeyIUCKQICTHUZCBR-UHFFFAOYSA-N
XLogP6.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.35
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-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene?
The IUPAC name of 3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene (CID 123498389) is 3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene.
What is the SMILES notation for 3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene?
The canonical SMILES for 3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene is CC(OC1C=CC(C(C(C)C)C(C)(C)C)CC1)OC1CCCCC1.
What is the InChIKey of 3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene?
The InChIKey is IUCKQICTHUZCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-16(2)21(22(4,5)6)18-12-14-20(15-13-18)24-17(3)23-19-10-8-7-9-11-19/h12,14,16-21H,7-11,13,15H2,1-6H3.
What are the key properties of 3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene?
3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene has a molecular weight of 336.56 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyloxyethoxy)-6-(2,2,4-trimethylpentan-3-yl)cyclohexene is sourced from PubChem (CID 123498389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).