trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid

C8H12O3 — CID 124706942

IUPACtrans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC(=O)C[C@@H](C(=O)O)C1
InChIInChI=1S/C8H12O3/c1-5-2-6(8(10)11)4-7(9)3-5/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyVZLHHFQQBBJWPH-WDSKDSINSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds1

About trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid

trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid (PubChem CID 124706942) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid
PubChem CID124706942
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nametrans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC(=O)C[C@@H](C(=O)O)C1
InChIInChI=1S/C8H12O3/c1-5-2-6(8(10)11)4-7(9)3-5/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyVZLHHFQQBBJWPH-WDSKDSINSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate
CID 129411840
3-methyl-5-methylidenecyclohexane-1-carboxylic acid
CID 123924101
3-methylcyclobutane-1-carboxylic acid
CID 3044406
3,6-dimethylcycloheptane-1-carboxylic acid
CID 59898167
3-oxocyclopentane-1-carboxylic acid
CID 175785263
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
CID 130037737
2-acetyl-4-oxocyclopentane-1-carboxylic acid
CID 123330818
N-[(2-methylcyclopropyl)methyl]-3-oxocyclobutane-1-carboxamide
CID 130650873
3,5,18-trimethylcyclononadecan-1-one
CID 71369920
2-(3,5-dimethylcyclohexylidene)acetic acid
CID 64753598
(1R,5S)-4-bromo-3-hydroxy-5-methylcyclohex-3-ene-1-carboxylic acid
CID 118018629

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid (CID 124706942) is trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid is C[C@@H]1CC(=O)C[C@@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid?
The InChIKey is VZLHHFQQBBJWPH-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-2-6(8(10)11)4-7(9)3-5/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6-/m0/s1.
What are the key properties of trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 124706942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).