2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate

C20H36O4-2 — CID 18986971

IUPAC2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate
SMILESCC(C)(C)CC(C)(C)C(CC(=O)[O-])(C(=O)[O-])C(C)(C)CC(C)(C)C
InChIInChI=1S/C20H38O4/c1-16(2,3)12-18(7,8)20(15(23)24,11-14(21)22)19(9,10)13-17(4,5)6/h11-13H2,1-10H3,(H,21,22)(H,23,24)/p-2
InChIKeyQIBFMTPTQRKKPG-UHFFFAOYSA-L
MW340.50 g/mol
LogP2.79
Rot. Bonds7

About 2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate

2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate (PubChem CID 18986971) has the molecular formula C20H36O4-2 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate.

Molecular Properties

Compound Name2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate
PubChem CID18986971
Molecular FormulaC20H36O4-2
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate
SMILESCC(C)(C)CC(C)(C)C(CC(=O)[O-])(C(=O)[O-])C(C)(C)CC(C)(C)C
InChIInChI=1S/C20H38O4/c1-16(2,3)12-18(7,8)20(15(23)24,11-14(21)22)19(9,10)13-17(4,5)6/h11-13H2,1-10H3,(H,21,22)(H,23,24)/p-2
InChIKeyQIBFMTPTQRKKPG-UHFFFAOYSA-L
XLogP2.79
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

barium(2+);bis(3,3,5,5-tetramethylhexanoate)
CID 164512103
hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
CID 139142532
(2S)-2-azaniumyl-2-methylbutanedioate
CID 7015722
disilver;2-hydroxy-2-methylbutanedioate
CID 23440528
strontium;3,3-dimethylpentanedioate;hydrate
CID 71479044
trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate)
CID 173463365
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate
CID 23174463
3,3-difluorobutanoate;fluoromethane;hydron;methane
CID 159265772
disodium;2,2-diethylbutanedioate
CID 87651359
2,2,2-trifluoroacetate acetate
CID 19379527
3-(carboxylatomethyl)-3-hydroxypentanedioate
CID 3381253

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate?
The IUPAC name of 2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate (CID 18986971) is 2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate.
What is the SMILES notation for 2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate?
The canonical SMILES for 2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate is CC(C)(C)CC(C)(C)C(CC(=O)[O-])(C(=O)[O-])C(C)(C)CC(C)(C)C.
What is the InChIKey of 2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate?
The InChIKey is QIBFMTPTQRKKPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H38O4/c1-16(2,3)12-18(7,8)20(15(23)24,11-14(21)22)19(9,10)13-17(4,5)6/h11-13H2,1-10H3,(H,21,22)(H,23,24)/p-2.
What are the key properties of 2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate?
2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate has a molecular weight of 340.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate is sourced from PubChem (CID 18986971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).