1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane

C22H42O — CID 18597089

IUPAC1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane
SMILESCCCCC1CCC(C2CCC(CCCC)(OCC)CC2)CC1
InChIInChI=1S/C22H42O/c1-4-7-9-19-10-12-20(13-11-19)21-14-17-22(18-15-21,23-6-3)16-8-5-2/h19-21H,4-18H2,1-3H3
InChIKeyYRGORMXIFSYKHP-UHFFFAOYSA-N
MW322.58 g/mol
LogP7.14
Rot. Bonds9

About 1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane

1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane (PubChem CID 18597089) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is 1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane.

Molecular Properties

Compound Name1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane
PubChem CID18597089
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Name1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane
SMILESCCCCC1CCC(C2CCC(CCCC)(OCC)CC2)CC1
InChIInChI=1S/C22H42O/c1-4-7-9-19-10-12-20(13-11-19)21-14-17-22(18-15-21,23-6-3)16-8-5-2/h19-21H,4-18H2,1-3H3
InChIKeyYRGORMXIFSYKHP-UHFFFAOYSA-N
XLogP7.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane?
The IUPAC name of 1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane (CID 18597089) is 1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane.
What is the SMILES notation for 1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane?
The canonical SMILES for 1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane is CCCCC1CCC(C2CCC(CCCC)(OCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane?
The InChIKey is YRGORMXIFSYKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O/c1-4-7-9-19-10-12-20(13-11-19)21-14-17-22(18-15-21,23-6-3)16-8-5-2/h19-21H,4-18H2,1-3H3.
What are the key properties of 1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane?
1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane has a molecular weight of 322.58 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane is sourced from PubChem (CID 18597089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).