bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate

C22H42O4 — CID 18618106

IUPACbis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate
SMILESCC(C)COC(=O)CC(CC(C)C)(CC(C)C)C(C)C(=O)OCC(C)C
InChIInChI=1S/C22H42O4/c1-15(2)10-22(11-16(3)4,12-20(23)25-13-17(5)6)19(9)21(24)26-14-18(7)8/h15-19H,10-14H2,1-9H3
InChIKeyVCVNYSQNDPZGRH-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.49
Rot. Bonds12

About bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate

bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate (PubChem CID 18618106) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate
PubChem CID18618106
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namebis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate
SMILESCC(C)COC(=O)CC(CC(C)C)(CC(C)C)C(C)C(=O)OCC(C)C
InChIInChI=1S/C22H42O4/c1-15(2)10-22(11-16(3)4,12-20(23)25-13-17(5)6)19(9)21(24)26-14-18(7)8/h15-19H,10-14H2,1-9H3
InChIKeyVCVNYSQNDPZGRH-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-methylpropyl) 2,2,3-trimethylbutanedioate
CID 22639843
bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate
CID 18618099
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
2-methylpropyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6420840
2-methylpropyl 3,3-dimethylpent-4-enoate
CID 71371395
tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 22114518
bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate
CID 175175541
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908
5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid
CID 89052204
diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate?
The IUPAC name of bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate (CID 18618106) is bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate is CC(C)COC(=O)CC(CC(C)C)(CC(C)C)C(C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate?
The InChIKey is VCVNYSQNDPZGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-15(2)10-22(11-16(3)4,12-20(23)25-13-17(5)6)19(9)21(24)26-14-18(7)8/h15-19H,10-14H2,1-9H3.
What are the key properties of bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate?
bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate has a molecular weight of 370.57 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate is sourced from PubChem (CID 18618106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).