bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate

C25H44O4 — CID 141091368

IUPACbis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate
SMILESCC(C)COC(=O)C(C)C(C(=O)OCC(C)C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H44O4/c1-18(2)16-28-23(26)20(5)25(21-12-8-6-9-13-21,22-14-10-7-11-15-22)24(27)29-17-19(3)4/h18-22H,6-17H2,1-5H3
InChIKeyMTBAHYAPGSKLGX-UHFFFAOYSA-N
MW408.62 g/mol
LogP6.17
Rot. Bonds9

About bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate

bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate (PubChem CID 141091368) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate
PubChem CID141091368
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Namebis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate
SMILESCC(C)COC(=O)C(C)C(C(=O)OCC(C)C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H44O4/c1-18(2)16-28-23(26)20(5)25(21-12-8-6-9-13-21,22-14-10-7-11-15-22)24(27)29-17-19(3)4/h18-22H,6-17H2,1-5H3
InChIKeyMTBAHYAPGSKLGX-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 2-cyclohexyl-2-methylpropanoate
CID 162502207
bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate
CID 118088527
1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate
CID 175121286
bis(2-methylpropyl) 2,2,3-trimethylbutanedioate
CID 22639843
bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
CID 118088624
2-methylpropyl 2-amino-2-cyclopropylpropanoate
CID 61277456
bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
CID 118088621
diethyl 2-cyclohexyl-3-methyl-2-(2-methylpropyl)butanedioate
CID 174616353
2-methylpropyl 3-(cyclohexylamino)-2-methylpropanoate
CID 170283768
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
2-methylpropyl 2-[(1R)-1-cyclohexyloxyethoxy]propanoate
CID 91172344
2-methylpropyl 2,2-diethylbutanoate
CID 139972882

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate?
The IUPAC name of bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate (CID 141091368) is bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate?
The canonical SMILES for bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate is CC(C)COC(=O)C(C)C(C(=O)OCC(C)C)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate?
The InChIKey is MTBAHYAPGSKLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-18(2)16-28-23(26)20(5)25(21-12-8-6-9-13-21,22-14-10-7-11-15-22)24(27)29-17-19(3)4/h18-22H,6-17H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate?
bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate has a molecular weight of 408.62 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate is sourced from PubChem (CID 141091368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).