2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid

C16H22O2 — CID 83928197

IUPAC2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid
SMILESCCC(CC1CC1C(=O)O)c1cc(C)ccc1C
InChIInChI=1S/C16H22O2/c1-4-12(8-13-9-15(13)16(17)18)14-7-10(2)5-6-11(14)3/h5-7,12-13,15H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyQKXRJDSJNMYYIO-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.91
Rot. Bonds5

About 2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid

2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid (PubChem CID 83928197) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid
PubChem CID83928197
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid
SMILESCCC(CC1CC1C(=O)O)c1cc(C)ccc1C
InChIInChI=1S/C16H22O2/c1-4-12(8-13-9-15(13)16(17)18)14-7-10(2)5-6-11(14)3/h5-7,12-13,15H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyQKXRJDSJNMYYIO-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(4-hydroxy-2,6-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid
CID 83923523
2-[2-(2,5-dimethylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928194
2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)butyl]cyclopropane-1-carboxylic acid
CID 83931825
2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid
CID 83921148
2-(2-pyridin-2-ylbutyl)cyclopropane-1-carboxylic acid
CID 83930047
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
2-(2-pyridin-3-ylbutyl)cyclopropane-1-carboxylic acid
CID 83929846
2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380
2-[1-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868401
2-cyclopropyl-2-(2,5-dimethylphenyl)acetic acid
CID 82024066
2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid
CID 83932649
2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221646

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid (CID 83928197) is 2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid is CCC(CC1CC1C(=O)O)c1cc(C)ccc1C.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid?
The InChIKey is QKXRJDSJNMYYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-12(8-13-9-15(13)16(17)18)14-7-10(2)5-6-11(14)3/h5-7,12-13,15H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid?
2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid has a molecular weight of 246.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 83928197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).