trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid

C8H14O2 — CID 86308884

IUPACtrans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C8H14O2/c1-6-3-2-4-7(5-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyCIFSKZDQGRCLBN-BQBZGAKWSA-N
MW142.20 g/mol
LogP1.90
Rot. Bonds1

About trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid

trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 86308884) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
PubChem CID86308884
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nametrans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C8H14O2/c1-6-3-2-4-7(5-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyCIFSKZDQGRCLBN-BQBZGAKWSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
CID 165044435
3,6-dimethylcycloheptane-1-carboxylic acid
CID 59898167
cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 158462495
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
CID 98119844
3-methylcyclobutane-1-carboxylic acid
CID 3044406
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid
CID 167106640
cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene
CID 70371264
2-amino-1-(3-methylcyclohexyl)ethanone
CID 116548396
6-bicyclo[3.1.0]hexanyl-(3-methylcyclohexyl)methanone
CID 114976402

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid (CID 86308884) is trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid is C[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is CIFSKZDQGRCLBN-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14O2/c1-6-3-2-4-7(5-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1.
What are the key properties of trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 142.20 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 86308884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).