bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate

C22H40O4 — CID 22241851

IUPACbis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate
SMILESCCC(C)(C(=O)OCC(C)C)C(CC1CCCCC1)C(=O)OCC(C)C
InChIInChI=1S/C22H40O4/c1-7-22(6,21(24)26-15-17(4)5)19(20(23)25-14-16(2)3)13-18-11-9-8-10-12-18/h16-19H,7-15H2,1-6H3
InChIKeyNZGSUHQFTKELMT-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.39
Rot. Bonds10

About bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate

bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate (PubChem CID 22241851) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate
PubChem CID22241851
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namebis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate
SMILESCCC(C)(C(=O)OCC(C)C)C(CC1CCCCC1)C(=O)OCC(C)C
InChIInChI=1S/C22H40O4/c1-7-22(6,21(24)26-15-17(4)5)19(20(23)25-14-16(2)3)13-18-11-9-8-10-12-18/h16-19H,7-15H2,1-6H3
InChIKeyNZGSUHQFTKELMT-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate?
The IUPAC name of bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate (CID 22241851) is bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate.
What is the SMILES notation for bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate?
The canonical SMILES for bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate is CCC(C)(C(=O)OCC(C)C)C(CC1CCCCC1)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate?
The InChIKey is NZGSUHQFTKELMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-7-22(6,21(24)26-15-17(4)5)19(20(23)25-14-16(2)3)13-18-11-9-8-10-12-18/h16-19H,7-15H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate?
bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate has a molecular weight of 368.56 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate is sourced from PubChem (CID 22241851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).