2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid

C17H24O2 — CID 116927037

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1CC1CC1C(=O)O
InChIInChI=1S/C17H24O2/c1-10-6-13(17(3,4)5)7-11(2)14(10)8-12-9-15(12)16(18)19/h6-7,12,15H,8-9H2,1-5H3,(H,18,19)
InChIKeyOATLXQSZBWJWJJ-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.86
Rot. Bonds3

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid

2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116927037) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116927037
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1CC1CC1C(=O)O
InChIInChI=1S/C17H24O2/c1-10-6-13(17(3,4)5)7-11(2)14(10)8-12-9-15(12)16(18)19/h6-7,12,15H,8-9H2,1-5H3,(H,18,19)
InChIKeyOATLXQSZBWJWJJ-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116927077
2-[(2,5-dimethoxy-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116927040
2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547454
2-[2-(4-tert-butylphenyl)propyl]cyclopropane-1-carboxylic acid
CID 83928800
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121575
cis-(1R,2S)-2-[(4-propylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993212
trans-(1S,2R)-2-(fluoromethyl)cyclopropane-1-carboxylic acid
CID 162341780
2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 174619845
2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid
CID 117042600
2-[2-(2,5-dimethylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928194
2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 116927037) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid is Cc1cc(C(C)(C)C)cc(C)c1CC1CC1C(=O)O.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OATLXQSZBWJWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-10-6-13(17(3,4)5)7-11(2)14(10)8-12-9-15(12)16(18)19/h6-7,12,15H,8-9H2,1-5H3,(H,18,19).
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid?
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 260.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116927037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).