2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid

C15H20O3 — CID 112547454

IUPAC2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(OCC2CC2C(=O)O)cc1
InChIInChI=1S/C15H20O3/c1-15(2,3)11-4-6-12(7-5-11)18-9-10-8-13(10)14(16)17/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)
InChIKeyDRMPRSHHZKAGJL-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.08
Rot. Bonds4

About 2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid

2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid (PubChem CID 112547454) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
PubChem CID112547454
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(OCC2CC2C(=O)O)cc1
InChIInChI=1S/C15H20O3/c1-15(2,3)11-4-6-12(7-5-11)18-9-10-8-13(10)14(16)17/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)
InChIKeyDRMPRSHHZKAGJL-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547416
2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974527
1-tert-butyl-4-[[(1S)-2-methylcyclohexyl]methoxy]benzene
CID 144526488
2-[(4-tert-butylphenoxy)methyl]-N-methylcyclopropan-1-amine
CID 112547457
2-[2-(4-tert-butylphenyl)propyl]cyclopropane-1-carboxylic acid
CID 83928800
cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386864
cis-ethyl (1S,2S)-2-[(4-methylphenoxy)methyl]cyclopropane-1-carboxylate
CID 142479617
cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate
CID 130399616
2-(4-tert-butylphenoxy)acetyl chloride
CID 611195
2-[[4-(5-cyclobutyloxy-2-fluorophenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386999
(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979912
cis-(1R,2R)-2-[[4-(5-cyclopentyloxy-2-fluorophenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 135359405

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid (CID 112547454) is 2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid is CC(C)(C)c1ccc(OCC2CC2C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DRMPRSHHZKAGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2,3)11-4-6-12(7-5-11)18-9-10-8-13(10)14(16)17/h4-7,10,13H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid?
2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 112547454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).