1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene

C28H48O2 — CID 123766383

IUPAC1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
SMILESCC(C)CC(c1ccc(OC(OCCC2CCCCC2)C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C28H48O2/c1-21(2)20-25(27(3,4)5)23-14-16-24(17-15-23)30-26(28(6,7)8)29-19-18-22-12-10-9-11-13-22/h14-17,21-22,25-26H,9-13,18-20H2,1-8H3
InChIKeyCTJWZLKFATWJKT-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.60
Rot. Bonds9

About 1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene

1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene (PubChem CID 123766383) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
PubChem CID123766383
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
SMILESCC(C)CC(c1ccc(OC(OCCC2CCCCC2)C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C28H48O2/c1-21(2)20-25(27(3,4)5)23-14-16-24(17-15-23)30-26(28(6,7)8)29-19-18-22-12-10-9-11-13-22/h14-17,21-22,25-26H,9-13,18-20H2,1-8H3
InChIKeyCTJWZLKFATWJKT-UHFFFAOYSA-N
XLogP8.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.60
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)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
The IUPAC name of 1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene (CID 123766383) is 1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene.
What is the SMILES notation for 1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
The canonical SMILES for 1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene is CC(C)CC(c1ccc(OC(OCCC2CCCCC2)C(C)(C)C)cc1)C(C)(C)C.
What is the InChIKey of 1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
The InChIKey is CTJWZLKFATWJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-21(2)20-25(27(3,4)5)23-14-16-24(17-15-23)30-26(28(6,7)8)29-19-18-22-12-10-9-11-13-22/h14-17,21-22,25-26H,9-13,18-20H2,1-8H3.
What are the key properties of 1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene?
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene has a molecular weight of 416.69 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene is sourced from PubChem (CID 123766383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).