4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane

C20H30O — CID 141329840

IUPAC4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane
SMILESCc1cc(C)c(C2CCC(CC3CCOCC3)C2)c(C)c1
InChIInChI=1S/C20H30O/c1-14-10-15(2)20(16(3)11-14)19-5-4-18(13-19)12-17-6-8-21-9-7-17/h10-11,17-19H,4-9,12-13H2,1-3H3
InChIKeyPMAWDSNNMYQWLU-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.31
Rot. Bonds3

About 4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane

4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane (PubChem CID 141329840) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane.

Molecular Properties

Compound Name4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane
PubChem CID141329840
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane
SMILESCc1cc(C)c(C2CCC(CC3CCOCC3)C2)c(C)c1
InChIInChI=1S/C20H30O/c1-14-10-15(2)20(16(3)11-14)19-5-4-18(13-19)12-17-6-8-21-9-7-17/h10-11,17-19H,4-9,12-13H2,1-3H3
InChIKeyPMAWDSNNMYQWLU-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane?
The IUPAC name of 4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane (CID 141329840) is 4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane.
What is the SMILES notation for 4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane?
The canonical SMILES for 4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane is Cc1cc(C)c(C2CCC(CC3CCOCC3)C2)c(C)c1.
What is the InChIKey of 4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane?
The InChIKey is PMAWDSNNMYQWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-14-10-15(2)20(16(3)11-14)19-5-4-18(13-19)12-17-6-8-21-9-7-17/h10-11,17-19H,4-9,12-13H2,1-3H3.
What are the key properties of 4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane?
4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane has a molecular weight of 286.46 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane is sourced from PubChem (CID 141329840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).