trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid

C8H12O4 — CID 720895

IUPACtrans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
InChIKeyQSAWQNUELGIYBC-PHDIDXHHSA-N
MW172.18 g/mol
LogP0.96
Rot. Bonds2

About trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid

trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid (PubChem CID 720895) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid
PubChem CID720895
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nametrans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
InChIKeyQSAWQNUELGIYBC-PHDIDXHHSA-N
XLogP0.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid (CID 720895) is trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid?
The InChIKey is QSAWQNUELGIYBC-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1.
What are the key properties of trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid?
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 720895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).