bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate

C22H42O4 — CID 175175541

IUPACbis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate
SMILESCC(C)CCC(CCC(C)C)(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C22H42O4/c1-16(2)9-11-22(12-10-17(3)4,21(24)26-15-19(7)8)13-20(23)25-14-18(5)6/h16-19H,9-15H2,1-8H3
InChIKeyGVPKXITUNZHCQT-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.63
Rot. Bonds13

About bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate

bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate (PubChem CID 175175541) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate
PubChem CID175175541
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namebis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate
SMILESCC(C)CCC(CCC(C)C)(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C22H42O4/c1-16(2)9-11-22(12-10-17(3)4,21(24)26-15-19(7)8)13-20(23)25-14-18(5)6/h16-19H,9-15H2,1-8H3
InChIKeyGVPKXITUNZHCQT-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 2,2-diethylbutanoate
CID 139972882
3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid
CID 87559414
5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid
CID 89052204
tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 22114518
bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
CID 141386018
bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate
CID 18618099
2-methylpropyl 3,3-dimethylpent-4-enoate
CID 71371395
bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate
CID 18618106
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908
bis(2-methylpropyl) 2,2,3-trimethylbutanedioate
CID 22639843

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate?
The IUPAC name of bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate (CID 175175541) is bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate?
The canonical SMILES for bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate is CC(C)CCC(CCC(C)C)(CC(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate?
The InChIKey is GVPKXITUNZHCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-16(2)9-11-22(12-10-17(3)4,21(24)26-15-19(7)8)13-20(23)25-14-18(5)6/h16-19H,9-15H2,1-8H3.
What are the key properties of bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate?
bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate has a molecular weight of 370.57 g/mol, XLogP of 5.63, 13 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-bis(3-methylbutyl)butanedioate is sourced from PubChem (CID 175175541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).