diethyl 2-butylbutanedioate

C12H22O4 — CID 13363182

IUPACdiethyl 2-butylbutanedioate
SMILESCCCCC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-4-7-8-10(12(14)16-6-3)9-11(13)15-5-2/h10H,4-9H2,1-3H3
InChIKeyYAEKQEGHOYSBCP-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About diethyl 2-butylbutanedioate

diethyl 2-butylbutanedioate (PubChem CID 13363182) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is diethyl 2-butylbutanedioate.

Molecular Properties

Compound Namediethyl 2-butylbutanedioate
PubChem CID13363182
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namediethyl 2-butylbutanedioate
SMILESCCCCC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-4-7-8-10(12(14)16-6-3)9-11(13)15-5-2/h10H,4-9H2,1-3H3
InChIKeyYAEKQEGHOYSBCP-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-butylbutanedioate?
The IUPAC name of diethyl 2-butylbutanedioate (CID 13363182) is diethyl 2-butylbutanedioate.
What is the SMILES notation for diethyl 2-butylbutanedioate?
The canonical SMILES for diethyl 2-butylbutanedioate is CCCCC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-butylbutanedioate?
The InChIKey is YAEKQEGHOYSBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-7-8-10(12(14)16-6-3)9-11(13)15-5-2/h10H,4-9H2,1-3H3.
What are the key properties of diethyl 2-butylbutanedioate?
diethyl 2-butylbutanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butylbutanedioate is sourced from PubChem (CID 13363182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).