trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid

C12H14O2 — CID 94240840

IUPACtrans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c([C@H]2C[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H14O2/c1-7-3-4-8(2)9(5-7)10-6-11(10)12(13)14/h3-5,10-11H,6H2,1-2H3,(H,13,14)/t10-,11+/m1/s1
InChIKeyROCCQLQIKAVDGO-MNOVXSKESA-N
MW190.24 g/mol
LogP2.49
Rot. Bonds2

About trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 94240840) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
PubChem CID94240840
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Nametrans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c([C@H]2C[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H14O2/c1-7-3-4-8(2)9(5-7)10-6-11(10)12(13)14/h3-5,10-11H,6H2,1-2H3,(H,13,14)/t10-,11+/m1/s1
InChIKeyROCCQLQIKAVDGO-MNOVXSKESA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid (CID 94240840) is trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid is Cc1ccc(C)c([C@H]2C[C@@H]2C(=O)O)c1.
What is the InChIKey of trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is ROCCQLQIKAVDGO-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14O2/c1-7-3-4-8(2)9(5-7)10-6-11(10)12(13)14/h3-5,10-11H,6H2,1-2H3,(H,13,14)/t10-,11+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 190.24 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 94240840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).