bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate

C21H40O4 — CID 23073673

IUPACbis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
SMILESCC(C)CCC(C(=O)OCC(C)(C)C)(C(=O)OCC(C)(C)C)C(C)C
InChIInChI=1S/C21H40O4/c1-15(2)11-12-21(16(3)4,17(22)24-13-19(5,6)7)18(23)25-14-20(8,9)10/h15-16H,11-14H2,1-10H3
InChIKeyBOCNYUVINSZBBP-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.24
Rot. Bonds8

About bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate

bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate (PubChem CID 23073673) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
PubChem CID23073673
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namebis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
SMILESCC(C)CCC(C(=O)OCC(C)(C)C)(C(=O)OCC(C)(C)C)C(C)C
InChIInChI=1S/C21H40O4/c1-15(2)11-12-21(16(3)4,17(22)24-13-19(5,6)7)18(23)25-14-20(8,9)10/h15-16H,11-14H2,1-10H3
InChIKeyBOCNYUVINSZBBP-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073622
bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate
CID 118088525
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate
CID 23073657
diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920
3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid
CID 151822493
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate
CID 21248465
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 118088481
2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate (CID 23073673) is bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate is CC(C)CCC(C(=O)OCC(C)(C)C)(C(=O)OCC(C)(C)C)C(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate?
The InChIKey is BOCNYUVINSZBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-15(2)11-12-21(16(3)4,17(22)24-13-19(5,6)7)18(23)25-14-20(8,9)10/h15-16H,11-14H2,1-10H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate?
bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate is sourced from PubChem (CID 23073673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).