bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate

C24H42O6 — CID 558259

IUPACbis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate
SMILESCC1CCC(C(C)C)C(OC(=O)C(O)C(O)C(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C24H42O6/c1-13(2)17-9-7-15(5)11-19(17)29-23(27)21(25)22(26)24(28)30-20-12-16(6)8-10-18(20)14(3)4/h13-22,25-26H,7-12H2,1-6H3
InChIKeyHSENALUPARAQJF-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.72
Rot. Bonds7

About bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate

bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate (PubChem CID 558259) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate
PubChem CID558259
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Namebis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate
SMILESCC1CCC(C(C)C)C(OC(=O)C(O)C(O)C(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C24H42O6/c1-13(2)17-9-7-15(5)11-19(17)29-23(27)21(25)22(26)24(28)30-20-12-16(6)8-10-18(20)14(3)4/h13-22,25-26H,7-12H2,1-6H3
InChIKeyHSENALUPARAQJF-UHFFFAOYSA-N
XLogP3.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate?
The IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate (CID 558259) is bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate is CC1CCC(C(C)C)C(OC(=O)C(O)C(O)C(=O)OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate?
The InChIKey is HSENALUPARAQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O6/c1-13(2)17-9-7-15(5)11-19(17)29-23(27)21(25)22(26)24(28)30-20-12-16(6)8-10-18(20)14(3)4/h13-22,25-26H,7-12H2,1-6H3.
What are the key properties of bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate?
bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate has a molecular weight of 426.59 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propan-2-ylcyclohexyl) 2,3-dihydroxybutanedioate is sourced from PubChem (CID 558259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).