bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate

C24H42O4 — CID 520673

IUPACbis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C24H42O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h15-22H,7-14H2,1-6H3
InChIKeyYZXZAUAIVAZWFN-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.77
Rot. Bonds7

About bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate

bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate (PubChem CID 520673) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate
PubChem CID520673
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namebis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C24H42O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h15-22H,7-14H2,1-6H3
InChIKeyYZXZAUAIVAZWFN-UHFFFAOYSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate?
The IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate (CID 520673) is bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate is CC1CCC(C(C)C)C(OC(=O)CCC(=O)OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate?
The InChIKey is YZXZAUAIVAZWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h15-22H,7-14H2,1-6H3.
What are the key properties of bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate?
bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate has a molecular weight of 394.60 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate is sourced from PubChem (CID 520673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).