cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid

C8H12O4 — CID 6432255

IUPACcis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKeyXBZSBBLNHFMTEB-OLQVQODUSA-N
MW172.18 g/mol
LogP0.96
Rot. Bonds2

About cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid

cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid (PubChem CID 6432255) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid
PubChem CID6432255
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namecis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKeyXBZSBBLNHFMTEB-OLQVQODUSA-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 cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid (CID 6432255) is cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid is O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid?
The InChIKey is XBZSBBLNHFMTEB-OLQVQODUSA-N. The full InChI is InChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+.
What are the key properties of cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid?
cis-(1R,3S)-cyclohexane-1,3-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 cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 6432255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).