bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate

C18H34O4 — CID 22241875

IUPACbis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate
SMILESCCC(C)C(CC(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C18H34O4/c1-9-13(2)14(16(20)22-12-18(6,7)8)10-15(19)21-11-17(3,4)5/h13-14H,9-12H2,1-8H3
InChIKeyIJMIYHHICCXFMT-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.22
Rot. Bonds7

About bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate

bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate (PubChem CID 22241875) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate
PubChem CID22241875
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namebis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate
SMILESCCC(C)C(CC(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C18H34O4/c1-9-13(2)14(16(20)22-12-18(6,7)8)10-15(19)21-11-17(3,4)5/h13-14H,9-12H2,1-8H3
InChIKeyIJMIYHHICCXFMT-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2,2-dimethylpropyl) 2,3-dipropylbutanedioate
CID 141062839
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579
3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid
CID 151822493
bis(2,2-dimethylpropyl) 2,3-di(propan-2-yl)butanedioate
CID 22241836
bis(2,2-dimethylpropyl) 2-octylbutanedioate
CID 22733732
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate
CID 139975493
2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate
CID 57167978

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate (CID 22241875) is bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate is CCC(C)C(CC(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate?
The InChIKey is IJMIYHHICCXFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-9-13(2)14(16(20)22-12-18(6,7)8)10-15(19)21-11-17(3,4)5/h13-14H,9-12H2,1-8H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate?
bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.22, 7 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-butan-2-ylbutanedioate is sourced from PubChem (CID 22241875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).