butanedioic acid;2,2-diethylbutanedioic acid

C12H20O8 — CID 87856013

IUPACbutanedioic acid;2,2-diethylbutanedioic acid
SMILESCCC(CC)(CC(=O)O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C8H14O4.C4H6O4/c1-3-8(4-2,7(11)12)5-6(9)10;5-3(6)1-2-4(7)8/h3-5H2,1-2H3,(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,7,8)
InChIKeyFFNNTRJFFOUNEJ-UHFFFAOYSA-N
MW292.28 g/mol
LogP1.29
Rot. Bonds8

About butanedioic acid;2,2-diethylbutanedioic acid

butanedioic acid;2,2-diethylbutanedioic acid (PubChem CID 87856013) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is butanedioic acid;2,2-diethylbutanedioic acid.

Molecular Properties

Compound Namebutanedioic acid;2,2-diethylbutanedioic acid
PubChem CID87856013
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Namebutanedioic acid;2,2-diethylbutanedioic acid
SMILESCCC(CC)(CC(=O)O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C8H14O4.C4H6O4/c1-3-8(4-2,7(11)12)5-6(9)10;5-3(6)1-2-4(7)8/h3-5H2,1-2H3,(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,7,8)
InChIKeyFFNNTRJFFOUNEJ-UHFFFAOYSA-N
XLogP1.29
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2,2-diethylbutanedioic acid?
The IUPAC name of butanedioic acid;2,2-diethylbutanedioic acid (CID 87856013) is butanedioic acid;2,2-diethylbutanedioic acid.
What is the SMILES notation for butanedioic acid;2,2-diethylbutanedioic acid?
The canonical SMILES for butanedioic acid;2,2-diethylbutanedioic acid is CCC(CC)(CC(=O)O)C(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2,2-diethylbutanedioic acid?
The InChIKey is FFNNTRJFFOUNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C4H6O4/c1-3-8(4-2,7(11)12)5-6(9)10;5-3(6)1-2-4(7)8/h3-5H2,1-2H3,(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2,2-diethylbutanedioic acid?
butanedioic acid;2,2-diethylbutanedioic acid has a molecular weight of 292.28 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2,2-diethylbutanedioic acid is sourced from PubChem (CID 87856013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).