trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid

C9H14O4 — CID 130964910

IUPACtrans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)C[C@H]1C(=O)O
InChIInChI=1S/C9H14O4/c1-9(2)4-5(7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyRJHVOZJTTQJEDR-WDSKDSINSA-N
MW186.21 g/mol
LogP1.21
Rot. Bonds2

About trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid

trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid (PubChem CID 130964910) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid
PubChem CID130964910
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nametrans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)C[C@H]1C(=O)O
InChIInChI=1S/C9H14O4/c1-9(2)4-5(7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyRJHVOZJTTQJEDR-WDSKDSINSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

benzene;2,2-dimethylcyclopropane-1-carboxylic acid
CID 144977859
4-methoxy-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
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(1S,2R,4S)-1-(carboxymethyl)cyclopentane-1,2,4-tricarboxylic acid
CID 11414277
3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 161059263
(3S)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
CID 854503
cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 118343603
(1R)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 28875815
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
CID 140706073
CID 140706073
cis-(1R,2S)-2-cyclopropyl-2-methylcyclopropane-1-carboxylic acid
CID 915450
trans-(1S,2S)-2-cyclopropyl-2-methylcyclopropane-1-carboxylic acid
CID 915452
2-amino-4,4-dimethylbicyclo[4.2.0]octane-7-carboxylic acid
CID 105450840

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid?
The IUPAC name of trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid (CID 130964910) is trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid is CC1(C)C[C@@H](C(=O)O)C[C@H]1C(=O)O.
What is the InChIKey of trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid?
The InChIKey is RJHVOZJTTQJEDR-WDSKDSINSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)4-5(7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1.
What are the key properties of trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid?
trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 130964910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).