3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol

C22H44O — CID 123872385

IUPAC3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol
SMILESCCCC(C)(C(C)CC1(C)CC(CC)CC(C)(O)C1)C(C)(C)C
InChIInChI=1S/C22H44O/c1-10-12-22(9,19(4,5)6)17(3)13-20(7)14-18(11-2)15-21(8,23)16-20/h17-18,23H,10-16H2,1-9H3
InChIKeySJYFAVCSIRFVOB-UHFFFAOYSA-N
MW324.59 g/mol
LogP6.83
Rot. Bonds6

About 3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol

3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol (PubChem CID 123872385) has the molecular formula C22H44O and a molecular weight of 324.59 g/mol. Its IUPAC name is 3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol
PubChem CID123872385
Molecular FormulaC22H44O
Molecular Weight324.59 g/mol
Exact Mass324.34
IUPAC Name3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol
SMILESCCCC(C)(C(C)CC1(C)CC(CC)CC(C)(O)C1)C(C)(C)C
InChIInChI=1S/C22H44O/c1-10-12-22(9,19(4,5)6)17(3)13-20(7)14-18(11-2)15-21(8,23)16-20/h17-18,23H,10-16H2,1-9H3
InChIKeySJYFAVCSIRFVOB-UHFFFAOYSA-N
XLogP6.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.59
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol?
The IUPAC name of 3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol (CID 123872385) is 3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol.
What is the SMILES notation for 3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol?
The canonical SMILES for 3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol is CCCC(C)(C(C)CC1(C)CC(CC)CC(C)(O)C1)C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol?
The InChIKey is SJYFAVCSIRFVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O/c1-10-12-22(9,19(4,5)6)17(3)13-20(7)14-18(11-2)15-21(8,23)16-20/h17-18,23H,10-16H2,1-9H3.
What are the key properties of 3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol?
3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol has a molecular weight of 324.59 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-2,3-dimethylhexyl)-5-ethyl-1,3-dimethylcyclohexan-1-ol is sourced from PubChem (CID 123872385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).