trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid

C10H18O2 — CID 99866719

IUPACtrans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H18O2/c1-7-5-4-6-8(9(11)12)10(7,2)3/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyGYRWYFATYQRIOB-HTQZYQBOSA-N
MW170.25 g/mol
LogP2.53
Rot. Bonds1

About trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid

trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 99866719) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID99866719
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nametrans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H18O2/c1-7-5-4-6-8(9(11)12)10(7,2)3/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyGYRWYFATYQRIOB-HTQZYQBOSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 143623982
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
4-(cyclobutylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631049
4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630777
carbonic acid;1,2-dimethylcyclohexan-1-amine
CID 173050882
2,2,3-trimethyl-4-piperidin-1-ylcyclohexane-1-carboxylic acid
CID 102630639
2-bromo-1-(2,2,3-trimethylcyclopentyl)ethanone
CID 123701144
carbamic acid;1,2-dimethylcyclohexan-1-amine
CID 175425918
methane;1-methylcyclohexane-1,2-dicarboxylic acid
CID 173225702
1-methylcyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 159985709
2-cyclopentyl-2-methylcyclopropane-1-carboxylic acid
CID 62633940
trans-(1S,3S)-2,2,3-trimethylcyclohexan-1-amine
CID 96559139

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 99866719) is trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid is C[C@@H]1CCC[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is GYRWYFATYQRIOB-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-5-4-6-8(9(11)12)10(7,2)3/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8-/m1/s1.
What are the key properties of trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 170.25 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 99866719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).