dibutan-2-yl 2-oxobutanedioate

C12H20O5 — CID 90921286

IUPACdibutan-2-yl 2-oxobutanedioate
SMILESCCC(C)OC(=O)CC(=O)C(=O)OC(C)CC
InChIInChI=1S/C12H20O5/c1-5-8(3)16-11(14)7-10(13)12(15)17-9(4)6-2/h8-9H,5-7H2,1-4H3
InChIKeyYHQAFSKLARYCAP-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.63
Rot. Bonds7

About dibutan-2-yl 2-oxobutanedioate

dibutan-2-yl 2-oxobutanedioate (PubChem CID 90921286) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is dibutan-2-yl 2-oxobutanedioate.

Molecular Properties

Compound Namedibutan-2-yl 2-oxobutanedioate
PubChem CID90921286
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namedibutan-2-yl 2-oxobutanedioate
SMILESCCC(C)OC(=O)CC(=O)C(=O)OC(C)CC
InChIInChI=1S/C12H20O5/c1-5-8(3)16-11(14)7-10(13)12(15)17-9(4)6-2/h8-9H,5-7H2,1-4H3
InChIKeyYHQAFSKLARYCAP-UHFFFAOYSA-N
XLogP1.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 4-chloro-3-oxobutanoate
CID 21149625
butan-2-yl 3-(iodoamino)-3-oxopropanoate
CID 170253943
dibutan-2-yl octanedioate
CID 593779
butan-2-yl propanoate;sulfur dioxide
CID 159892772
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
butan-2-yl 4-acetyloxy-3-oxobutanoate
CID 57058322
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
butan-2-yl 2-(dimethylamino)acetate
CID 134215874
butan-2-yl 3-oxopropanoate
CID 91092014
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
butan-2-yl 4-methylhexanoate
CID 137387388

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 2-oxobutanedioate?
The IUPAC name of dibutan-2-yl 2-oxobutanedioate (CID 90921286) is dibutan-2-yl 2-oxobutanedioate.
What is the SMILES notation for dibutan-2-yl 2-oxobutanedioate?
The canonical SMILES for dibutan-2-yl 2-oxobutanedioate is CCC(C)OC(=O)CC(=O)C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl 2-oxobutanedioate?
The InChIKey is YHQAFSKLARYCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-8(3)16-11(14)7-10(13)12(15)17-9(4)6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of dibutan-2-yl 2-oxobutanedioate?
dibutan-2-yl 2-oxobutanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 2-oxobutanedioate is sourced from PubChem (CID 90921286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).