trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C14H18O2 — CID 94767686

IUPACtrans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c([C@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C14H18O2/c1-8-5-6-9(2)10(7-8)11-12(13(15)16)14(11,3)4/h5-7,11-12H,1-4H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyCHLPOZXJQWPQLS-NWDGAFQWSA-N
MW218.30 g/mol
LogP3.13
Rot. Bonds2

About trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 94767686) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID94767686
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nametrans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c([C@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C14H18O2/c1-8-5-6-9(2)10(7-8)11-12(13(15)16)14(11,3)4/h5-7,11-12H,1-4H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyCHLPOZXJQWPQLS-NWDGAFQWSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 94767686) is trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1ccc(C)c([C@H]2[C@H](C(=O)O)C2(C)C)c1.
What is the InChIKey of trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CHLPOZXJQWPQLS-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18O2/c1-8-5-6-9(2)10(7-8)11-12(13(15)16)14(11,3)4/h5-7,11-12H,1-4H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 218.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 94767686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).