dipropan-2-yl 2-ethyl-2-hydroxybutanedioate

C12H22O5 — CID 54116570

IUPACdipropan-2-yl 2-ethyl-2-hydroxybutanedioate
SMILESCCC(O)(CC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H22O5/c1-6-12(15,11(14)17-9(4)5)7-10(13)16-8(2)3/h8-9,15H,6-7H2,1-5H3
InChIKeyNKSVTFWHVILOBW-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.42
Rot. Bonds6

About dipropan-2-yl 2-ethyl-2-hydroxybutanedioate

dipropan-2-yl 2-ethyl-2-hydroxybutanedioate (PubChem CID 54116570) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is dipropan-2-yl 2-ethyl-2-hydroxybutanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-ethyl-2-hydroxybutanedioate
PubChem CID54116570
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namedipropan-2-yl 2-ethyl-2-hydroxybutanedioate
SMILESCCC(O)(CC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H22O5/c1-6-12(15,11(14)17-9(4)5)7-10(13)16-8(2)3/h8-9,15H,6-7H2,1-5H3
InChIKeyNKSVTFWHVILOBW-UHFFFAOYSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-ethyl-2-hydroxybutanedioate?
The IUPAC name of dipropan-2-yl 2-ethyl-2-hydroxybutanedioate (CID 54116570) is dipropan-2-yl 2-ethyl-2-hydroxybutanedioate.
What is the SMILES notation for dipropan-2-yl 2-ethyl-2-hydroxybutanedioate?
The canonical SMILES for dipropan-2-yl 2-ethyl-2-hydroxybutanedioate is CCC(O)(CC(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-ethyl-2-hydroxybutanedioate?
The InChIKey is NKSVTFWHVILOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-6-12(15,11(14)17-9(4)5)7-10(13)16-8(2)3/h8-9,15H,6-7H2,1-5H3.
What are the key properties of dipropan-2-yl 2-ethyl-2-hydroxybutanedioate?
dipropan-2-yl 2-ethyl-2-hydroxybutanedioate has a molecular weight of 246.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-ethyl-2-hydroxybutanedioate is sourced from PubChem (CID 54116570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).