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

C14H24O4 — CID 12070711

IUPACtrans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@](C)(C(=O)OCC)C1(C)C
InChIInChI=1S/C14H24O4/c1-6-17-11(15)10-8-9-14(5,13(10,3)4)12(16)18-7-2/h10H,6-9H2,1-5H3/t10-,14+/m0/s1
InChIKeyDXHKBVSWFIZEQJ-IINYFYTJSA-N
MW256.34 g/mol
LogP2.56
Rot. Bonds4

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

trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (PubChem CID 12070711) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
PubChem CID12070711
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametrans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@](C)(C(=O)OCC)C1(C)C
InChIInChI=1S/C14H24O4/c1-6-17-11(15)10-8-9-14(5,13(10,3)4)12(16)18-7-2/h10H,6-9H2,1-5H3/t10-,14+/m0/s1
InChIKeyDXHKBVSWFIZEQJ-IINYFYTJSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (CID 12070711) is trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is CCOC(=O)[C@@H]1CC[C@](C)(C(=O)OCC)C1(C)C.
What is the InChIKey of trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The InChIKey is DXHKBVSWFIZEQJ-IINYFYTJSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-17-11(15)10-8-9-14(5,13(10,3)4)12(16)18-7-2/h10H,6-9H2,1-5H3/t10-,14+/m0/s1.
What are the key properties of trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 12070711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).