2,2-ditert-butylcyclopropane-1-carboxylic acid

C12H22O2 — CID 177269081

IUPAC2,2-ditert-butylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)C1(C(C)(C)C)CC1C(=O)O
InChIInChI=1S/C12H22O2/c1-10(2,3)12(11(4,5)6)7-8(12)9(13)14/h8H,7H2,1-6H3,(H,13,14)
InChIKeyIRUZPEWEVHPWAO-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.17
Rot. Bonds1

About 2,2-ditert-butylcyclopropane-1-carboxylic acid

2,2-ditert-butylcyclopropane-1-carboxylic acid (PubChem CID 177269081) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,2-ditert-butylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-ditert-butylcyclopropane-1-carboxylic acid
PubChem CID177269081
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,2-ditert-butylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)C1(C(C)(C)C)CC1C(=O)O
InChIInChI=1S/C12H22O2/c1-10(2,3)12(11(4,5)6)7-8(12)9(13)14/h8H,7H2,1-6H3,(H,13,14)
InChIKeyIRUZPEWEVHPWAO-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

cyclopropane-1,1,2-tricarboxylic acid;trihydrochloride
CID 66750138
benzene;2,2-dimethylcyclopropane-1-carboxylic acid
CID 144977859
trans-(1S,2S)-2-cyclopropyl-2-methylcyclopropane-1-carboxylic acid
CID 915452
cis-(1R,2S)-2-cyclopropyl-2-methylcyclopropane-1-carboxylic acid
CID 915450
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
(2R)-2-ethyl-2-methylcyclopropane-1-carboxylic acid
CID 134970541
6-azaspiro[2.5]octane-2-carboxylic acid
CID 51342230
trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid
CID 130964910
2-cyclopentyl-2-methylcyclopropane-1-carboxylic acid
CID 62633940
(3S)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
CID 854503
1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235
1-(4-tert-butylphenyl)cyclopropane-1,2-dicarboxylic acid
CID 12719789

Frequently Asked Questions

What is the IUPAC name of 2,2-ditert-butylcyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-ditert-butylcyclopropane-1-carboxylic acid (CID 177269081) is 2,2-ditert-butylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-ditert-butylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-ditert-butylcyclopropane-1-carboxylic acid is CC(C)(C)C1(C(C)(C)C)CC1C(=O)O.
What is the InChIKey of 2,2-ditert-butylcyclopropane-1-carboxylic acid?
The InChIKey is IRUZPEWEVHPWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2,3)12(11(4,5)6)7-8(12)9(13)14/h8H,7H2,1-6H3,(H,13,14).
What are the key properties of 2,2-ditert-butylcyclopropane-1-carboxylic acid?
2,2-ditert-butylcyclopropane-1-carboxylic acid has a molecular weight of 198.31 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 177269081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).