4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate

C21H36O4 — CID 91710484

IUPAC4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)OCC2CCCCC2)CC1
InChIInChI=1S/C21H36O4/c1-21(2,3)17-9-11-18(12-10-17)25-20(23)14-13-19(22)24-15-16-7-5-4-6-8-16/h16-18H,4-15H2,1-3H3
InChIKeyQPYDTLBLTZOHGN-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.04
Rot. Bonds6

About 4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate

4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate (PubChem CID 91710484) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate
PubChem CID91710484
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)OCC2CCCCC2)CC1
InChIInChI=1S/C21H36O4/c1-21(2,3)17-9-11-18(12-10-17)25-20(23)14-13-19(22)24-15-16-7-5-4-6-8-16/h16-18H,4-15H2,1-3H3
InChIKeyQPYDTLBLTZOHGN-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate?
The IUPAC name of 4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate (CID 91710484) is 4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate.
What is the SMILES notation for 4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate?
The canonical SMILES for 4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate is CC(C)(C)C1CCC(OC(=O)CCC(=O)OCC2CCCCC2)CC1.
What is the InChIKey of 4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate?
The InChIKey is QPYDTLBLTZOHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-21(2,3)17-9-11-18(12-10-17)25-20(23)14-13-19(22)24-15-16-7-5-4-6-8-16/h16-18H,4-15H2,1-3H3.
What are the key properties of 4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate?
4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-tert-butylcyclohexyl) 1-O-(cyclohexylmethyl) butanedioate is sourced from PubChem (CID 91710484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).