2,2-dibutylbutanedioic acid

C12H22O4 — CID 22052925

IUPAC2,2-dibutylbutanedioic acid
SMILESCCCCC(CCCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H22O4/c1-3-5-7-12(11(15)16,8-6-4-2)9-10(13)14/h3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyITLUPRUIHWMNRJ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.91
Rot. Bonds9

About 2,2-dibutylbutanedioic acid

2,2-dibutylbutanedioic acid (PubChem CID 22052925) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2,2-dibutylbutanedioic acid.

Molecular Properties

Compound Name2,2-dibutylbutanedioic acid
PubChem CID22052925
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2,2-dibutylbutanedioic acid
SMILESCCCCC(CCCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H22O4/c1-3-5-7-12(11(15)16,8-6-4-2)9-10(13)14/h3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyITLUPRUIHWMNRJ-UHFFFAOYSA-N
XLogP2.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-di(pentadecyl)butanedioic acid
CID 88541002
2,2-dioctylbutanedioic acid;sulfane
CID 174869695
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutylbutanedioic acid?
The IUPAC name of 2,2-dibutylbutanedioic acid (CID 22052925) is 2,2-dibutylbutanedioic acid.
What is the SMILES notation for 2,2-dibutylbutanedioic acid?
The canonical SMILES for 2,2-dibutylbutanedioic acid is CCCCC(CCCC)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,2-dibutylbutanedioic acid?
The InChIKey is ITLUPRUIHWMNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-7-12(11(15)16,8-6-4-2)9-10(13)14/h3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dibutylbutanedioic acid?
2,2-dibutylbutanedioic acid has a molecular weight of 230.30 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutylbutanedioic acid is sourced from PubChem (CID 22052925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).