cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate

C10H16O4 — CID 642993

IUPACcis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CCCC[C@H]1C(=O)OC
InChIInChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyAIACXWOETVLBIA-OCAPTIKFSA-N
MW200.23 g/mol
LogP1.14
Rot. Bonds2

About cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate

cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate (PubChem CID 642993) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate
PubChem CID642993
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namecis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CCCC[C@H]1C(=O)OC
InChIInChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyAIACXWOETVLBIA-OCAPTIKFSA-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 cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
The IUPAC name of cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate (CID 642993) is cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
The canonical SMILES for cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate is COC(=O)[C@H]1CCCC[C@H]1C(=O)OC.
What is the InChIKey of cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
The InChIKey is AIACXWOETVLBIA-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8+.
What are the key properties of cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
cis-dimethyl (1R,2S)-cyclohexane-1,2-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 cis-dimethyl (1R,2S)-cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 642993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).