2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid

C13H24O2 — CID 81020356

IUPAC2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCC(C)C1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C13H24O2/c1-5-9(2)11-8-13(3,4)7-6-10(11)12(14)15/h9-11H,5-8H2,1-4H3,(H,14,15)
InChIKeyDWWXHXKSSJNWLM-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.56
Rot. Bonds3

About 2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid

2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 81020356) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID81020356
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCC(C)C1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C13H24O2/c1-5-9(2)11-8-13(3,4)7-6-10(11)12(14)15/h9-11H,5-8H2,1-4H3,(H,14,15)
InChIKeyDWWXHXKSSJNWLM-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-butan-2-ylcyclobutane-1-carboxylic acid
CID 81008114
4-butan-2-yl-1,1,3-trimethylcyclohexane
CID 142412996
5,5-dimethyl-2-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 134223782
2-cyclopropyl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81020675
4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid
CID 81021082
2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021000
2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021336
3-butan-2-yl-5,5-dimethylcyclohexane-1,2-diol
CID 123875963
4,4-dimethyl-2-[(4-propan-2-ylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 81013895
4,4-dimethyl-2-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid
CID 81020677
N-ethyl-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 122582300
2-bromo-N-(3,3-dimethylcyclopentyl)butanamide
CID 114544484

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid (CID 81020356) is 2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid is CCC(C)C1CC(C)(C)CCC1C(=O)O.
What is the InChIKey of 2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is DWWXHXKSSJNWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-9(2)11-8-13(3,4)7-6-10(11)12(14)15/h9-11H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid?
2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 212.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).