2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid

C11H20O2 — CID 40579133

IUPAC2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid
SMILESC[C@H]1C[C@H](CC(=O)O)CC(C)(C)C1
InChIInChI=1S/C11H20O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h8-9H,4-7H2,1-3H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyVXUHWUNUVYCREV-DTWKUNHWSA-N
MW184.28 g/mol
LogP2.92
Rot. Bonds2

About 2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid

2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid (PubChem CID 40579133) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid
PubChem CID40579133
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid
SMILESC[C@H]1C[C@H](CC(=O)O)CC(C)(C)C1
InChIInChI=1S/C11H20O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h8-9H,4-7H2,1-3H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyVXUHWUNUVYCREV-DTWKUNHWSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid (CID 40579133) is 2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid is C[C@H]1C[C@H](CC(=O)O)CC(C)(C)C1.
What is the InChIKey of 2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid?
The InChIKey is VXUHWUNUVYCREV-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h8-9H,4-7H2,1-3H3,(H,12,13)/t8-,9+/m0/s1.
What are the key properties of 2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid?
2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid has a molecular weight of 184.28 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid is sourced from PubChem (CID 40579133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).