(1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid

C10H16O4 — CID 130754496

IUPAC(1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)CC[C@@H]1C
InChIInChI=1S/C10H16O4/c1-5-3-4-7(9(11)12)8(6(5)2)10(13)14/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-,7-,8+/m0/s1
InChIKeyVGGQNUUWRZAEJJ-DKXJUACHSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds2

About (1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid

(1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid (PubChem CID 130754496) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid
PubChem CID130754496
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)CC[C@@H]1C
InChIInChI=1S/C10H16O4/c1-5-3-4-7(9(11)12)8(6(5)2)10(13)14/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-,7-,8+/m0/s1
InChIKeyVGGQNUUWRZAEJJ-DKXJUACHSA-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 (1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid (CID 130754496) is (1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid is C[C@@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)CC[C@@H]1C.
What is the InChIKey of (1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is VGGQNUUWRZAEJJ-DKXJUACHSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-3-4-7(9(11)12)8(6(5)2)10(13)14/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-,7-,8+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid?
(1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-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 (1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 130754496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).