cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid

C10H16O4 — CID 22841267

IUPACcis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
SMILESCC1C[C@@H](C(=O)O)C(C)C[C@@H]1C(=O)O
InChIInChI=1S/C10H16O4/c1-5-3-8(10(13)14)6(2)4-7(5)9(11)12/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5?,6?,7-,8+
InChIKeyPFRKBPIIZRLSOS-HYNHDVCUSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds2

About cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid

cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid (PubChem CID 22841267) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Namecis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
PubChem CID22841267
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namecis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
SMILESCC1C[C@@H](C(=O)O)C(C)C[C@@H]1C(=O)O
InChIInChI=1S/C10H16O4/c1-5-3-8(10(13)14)6(2)4-7(5)9(11)12/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5?,6?,7-,8+
InChIKeyPFRKBPIIZRLSOS-HYNHDVCUSA-N
XLogP1.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid?
The IUPAC name of cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid (CID 22841267) is cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid is CC1C[C@@H](C(=O)O)C(C)C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid?
The InChIKey is PFRKBPIIZRLSOS-HYNHDVCUSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-3-8(10(13)14)6(2)4-7(5)9(11)12/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5?,6?,7-,8+.
What are the key properties of cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid?
cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 22841267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).