dimethyl (2S)-2-tert-butylbutanedioate

C10H18O4 — CID 642284

IUPACdimethyl (2S)-2-tert-butylbutanedioate
SMILESCOC(=O)C[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C10H18O4/c1-10(2,3)7(9(12)14-5)6-8(11)13-4/h7H,6H2,1-5H3/t7-/m1/s1
InChIKeySIQLTRFTIQODPF-SSDOTTSWSA-N
MW202.25 g/mol
LogP1.38
Rot. Bonds3

About dimethyl (2S)-2-tert-butylbutanedioate

dimethyl (2S)-2-tert-butylbutanedioate (PubChem CID 642284) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is dimethyl (2S)-2-tert-butylbutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-tert-butylbutanedioate
PubChem CID642284
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namedimethyl (2S)-2-tert-butylbutanedioate
SMILESCOC(=O)C[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C10H18O4/c1-10(2,3)7(9(12)14-5)6-8(11)13-4/h7H,6H2,1-5H3/t7-/m1/s1
InChIKeySIQLTRFTIQODPF-SSDOTTSWSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-tert-butylbutanedioate?
The IUPAC name of dimethyl (2S)-2-tert-butylbutanedioate (CID 642284) is dimethyl (2S)-2-tert-butylbutanedioate.
What is the SMILES notation for dimethyl (2S)-2-tert-butylbutanedioate?
The canonical SMILES for dimethyl (2S)-2-tert-butylbutanedioate is COC(=O)C[C@H](C(=O)OC)C(C)(C)C.
What is the InChIKey of dimethyl (2S)-2-tert-butylbutanedioate?
The InChIKey is SIQLTRFTIQODPF-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2,3)7(9(12)14-5)6-8(11)13-4/h7H,6H2,1-5H3/t7-/m1/s1.
What are the key properties of dimethyl (2S)-2-tert-butylbutanedioate?
dimethyl (2S)-2-tert-butylbutanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-tert-butylbutanedioate is sourced from PubChem (CID 642284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).