trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

C12H20O4 — CID 2770979

IUPACtrans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@](C)(C(=O)OC)C1(C)C
InChIInChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3/t8-,12+/m1/s1
InChIKeyJTQKJWYDOXYYBH-PELKAZGASA-N
MW228.29 g/mol
LogP1.77
Rot. Bonds2

About trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (PubChem CID 2770979) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
PubChem CID2770979
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametrans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@](C)(C(=O)OC)C1(C)C
InChIInChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3/t8-,12+/m1/s1
InChIKeyJTQKJWYDOXYYBH-PELKAZGASA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (CID 2770979) is trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is COC(=O)[C@H]1CC[C@@](C)(C(=O)OC)C1(C)C.
What is the InChIKey of trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The InChIKey is JTQKJWYDOXYYBH-PELKAZGASA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3/t8-,12+/m1/s1.
What are the key properties of trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 2770979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).