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

C10H16O4 — CID 124821426

IUPAC(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)[C@@H](C(=O)O)C[C@H]1C
InChIInChI=1S/C10H16O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-,7+,8+/m1/s1
InChIKeyNSVFQYRNBOFQMT-NGJRWZKOSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds2

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

(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid (PubChem CID 124821426) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
PubChem CID124821426
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)[C@@H](C(=O)O)C[C@H]1C
InChIInChI=1S/C10H16O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-,7+,8+/m1/s1
InChIKeyNSVFQYRNBOFQMT-NGJRWZKOSA-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

Analyze (1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
CID 22841267
4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid
CID 71027320
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
(1R,2S,3S,4S)-2,3,4-trimethylcyclopentane-1-carboxylic acid
CID 44722597
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
CID 67173351
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid
CID 54009040
(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 7375874

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid (CID 124821426) is (1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid is C[C@@H]1C[C@H](C(=O)O)[C@@H](C(=O)O)C[C@H]1C.
What is the InChIKey of (1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is NSVFQYRNBOFQMT-NGJRWZKOSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-,7+,8+/m1/s1.
What are the key properties of (1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid?
(1S,2S,4R,5R)-4,5-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,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 124821426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).