trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

C11H20O3 — CID 126657384

IUPACtrans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC[C@]1(O)CC[C@H](C(=O)O)C(C)(C)C1
InChIInChI=1S/C11H20O3/c1-4-11(14)6-5-8(9(12)13)10(2,3)7-11/h8,14H,4-7H2,1-3H3,(H,12,13)/t8-,11+/m1/s1
InChIKeyZXFPOJTZTWUIDD-KCJUWKMLSA-N
MW200.28 g/mol
LogP2.04
Rot. Bonds2

About trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 126657384) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID126657384
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nametrans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC[C@]1(O)CC[C@H](C(=O)O)C(C)(C)C1
InChIInChI=1S/C11H20O3/c1-4-11(14)6-5-8(9(12)13)10(2,3)7-11/h8,14H,4-7H2,1-3H3,(H,12,13)/t8-,11+/m1/s1
InChIKeyZXFPOJTZTWUIDD-KCJUWKMLSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 126657384) is trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is CC[C@]1(O)CC[C@H](C(=O)O)C(C)(C)C1.
What is the InChIKey of trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is ZXFPOJTZTWUIDD-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-11(14)6-5-8(9(12)13)10(2,3)7-11/h8,14H,4-7H2,1-3H3,(H,12,13)/t8-,11+/m1/s1.
What are the key properties of trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?
trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 200.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 126657384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).