trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate

C10H16O4 — CID 21122212

IUPACtrans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](C(=O)OC)C1
InChIInChI=1S/C10H16O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyBZUOYGUOKMUSPA-YUMQZZPRSA-N
MW200.23 g/mol
LogP1.14
Rot. Bonds2

About trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate

trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate (PubChem CID 21122212) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate
PubChem CID21122212
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nametrans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](C(=O)OC)C1
InChIInChI=1S/C10H16O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyBZUOYGUOKMUSPA-YUMQZZPRSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate?
The IUPAC name of trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate (CID 21122212) is trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate?
The canonical SMILES for trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate is COC(=O)[C@H]1CCC[C@H](C(=O)OC)C1.
What is the InChIKey of trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate?
The InChIKey is BZUOYGUOKMUSPA-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate?
trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate has a molecular weight of 200.23 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1S,3S)-cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 21122212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).