bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate

C18H34O4 — CID 11809204

IUPACbis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate
SMILESCC[C@H](C(=O)OCC(C)(C)C)[C@@H](CC)C(=O)OCC(C)(C)C
InChIInChI=1S/C18H34O4/c1-9-13(15(19)21-11-17(3,4)5)14(10-2)16(20)22-12-18(6,7)8/h13-14H,9-12H2,1-8H3/t13-,14+
InChIKeyJCQHHAWYRQQXAP-OKILXGFUSA-N
MW314.47 g/mol
LogP4.22
Rot. Bonds7

About bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate

bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate (PubChem CID 11809204) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate
PubChem CID11809204
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namebis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate
SMILESCC[C@H](C(=O)OCC(C)(C)C)[C@@H](CC)C(=O)OCC(C)(C)C
InChIInChI=1S/C18H34O4/c1-9-13(15(19)21-11-17(3,4)5)14(10-2)16(20)22-12-18(6,7)8/h13-14H,9-12H2,1-8H3/t13-,14+
InChIKeyJCQHHAWYRQQXAP-OKILXGFUSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate (CID 11809204) is bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate is CC[C@H](C(=O)OCC(C)(C)C)[C@@H](CC)C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate?
The InChIKey is JCQHHAWYRQQXAP-OKILXGFUSA-N. The full InChI is InChI=1S/C18H34O4/c1-9-13(15(19)21-11-17(3,4)5)14(10-2)16(20)22-12-18(6,7)8/h13-14H,9-12H2,1-8H3/t13-,14+.
What are the key properties of bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate?
bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) (2R,3S)-2,3-diethylbutanedioate is sourced from PubChem (CID 11809204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).