trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid

C10H18O2 — CID 11355731

IUPACtrans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C10H18O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyKNMJLCQPUBMARM-YUMQZZPRSA-N
MW170.25 g/mol
LogP2.53
Rot. Bonds1

About trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid

trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid (PubChem CID 11355731) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid
PubChem CID11355731
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nametrans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C10H18O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyKNMJLCQPUBMARM-YUMQZZPRSA-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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid (CID 11355731) is trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid is C[C@H]1CCCC(C)(C)[C@@H]1C(=O)O.
What is the InChIKey of trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is KNMJLCQPUBMARM-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid?
trans-(1R,6S)-2,2,6-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-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 11355731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).