cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate

C12H20O4 — CID 121003840

IUPACcis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)OC)C1
InChIInChI=1S/C12H20O4/c1-11(9(13)15-3)6-5-7-12(2,8-11)10(14)16-4/h5-8H2,1-4H3/t11-,12+
InChIKeyGCPMLRIQKFPPNS-TXEJJXNPSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds2

About cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate

cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate (PubChem CID 121003840) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate
PubChem CID121003840
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namecis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)OC)C1
InChIInChI=1S/C12H20O4/c1-11(9(13)15-3)6-5-7-12(2,8-11)10(14)16-4/h5-8H2,1-4H3/t11-,12+
InChIKeyGCPMLRIQKFPPNS-TXEJJXNPSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate?
The IUPAC name of cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate (CID 121003840) is cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate is COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)OC)C1.
What is the InChIKey of cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate?
The InChIKey is GCPMLRIQKFPPNS-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(9(13)15-3)6-5-7-12(2,8-11)10(14)16-4/h5-8H2,1-4H3/t11-,12+.
What are the key properties of cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate?
cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (1S,3R)-1,3-dimethylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 121003840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).