bis(4-tert-butylcyclohexyl) butanedioate

C24H42O4 — CID 91710290

IUPACbis(4-tert-butylcyclohexyl) butanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)OC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C24H42O4/c1-23(2,3)17-7-11-19(12-8-17)27-21(25)15-16-22(26)28-20-13-9-18(10-14-20)24(4,5)6/h17-20H,7-16H2,1-6H3
InChIKeyIJKKIWACMLFLBE-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.06
Rot. Bonds5

About bis(4-tert-butylcyclohexyl) butanedioate

bis(4-tert-butylcyclohexyl) butanedioate (PubChem CID 91710290) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is bis(4-tert-butylcyclohexyl) butanedioate.

Molecular Properties

Compound Namebis(4-tert-butylcyclohexyl) butanedioate
PubChem CID91710290
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namebis(4-tert-butylcyclohexyl) butanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)OC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C24H42O4/c1-23(2,3)17-7-11-19(12-8-17)27-21(25)15-16-22(26)28-20-13-9-18(10-14-20)24(4,5)6/h17-20H,7-16H2,1-6H3
InChIKeyIJKKIWACMLFLBE-UHFFFAOYSA-N
XLogP6.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(-)-Dimenthyl succinate
CID 520673
4-[(4-Tert-butylcyclohexyl)oxy]-4-oxobutanoic acid
CID 746937
Succinic acid, 1,1,1-trifluoroprop-2-yl cis-4-tert-butylcyclohexyl ester
CID 91693377
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-4-tert-butylcyclohexyl ester
CID 91693704
Succinic acid, 2,2,3,3-tetrafluoropropyl trans-4-tert-butylcyclohexyl ester
CID 91734906
Butanoic acid, 4'-propyl[1,1'-bicyclohexyl]-4-yl ester
CID 609770
(-)-Dimethyl succinate
CID 141879
4-(tert-Butyl)cyclohexyl 3,3-dimethylbutyrate
CID 3020403
[4-[4-[(2R)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorobutanoate
CID 56610954
[4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]cyclohexyl] (2S)-2-fluorobutanoate
CID 56619401
(4-Tert-butylcyclohexyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 90803647
(4-Tert-butylcyclohexyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 91551076

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylcyclohexyl) butanedioate?
The IUPAC name of bis(4-tert-butylcyclohexyl) butanedioate (CID 91710290) is bis(4-tert-butylcyclohexyl) butanedioate.
What is the SMILES notation for bis(4-tert-butylcyclohexyl) butanedioate?
The canonical SMILES for bis(4-tert-butylcyclohexyl) butanedioate is CC(C)(C)C1CCC(OC(=O)CCC(=O)OC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of bis(4-tert-butylcyclohexyl) butanedioate?
The InChIKey is IJKKIWACMLFLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-23(2,3)17-7-11-19(12-8-17)27-21(25)15-16-22(26)28-20-13-9-18(10-14-20)24(4,5)6/h17-20H,7-16H2,1-6H3.
What are the key properties of bis(4-tert-butylcyclohexyl) butanedioate?
bis(4-tert-butylcyclohexyl) butanedioate has a molecular weight of 394.60 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylcyclohexyl) butanedioate is sourced from PubChem (CID 91710290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).