trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C14H18O3 — CID 94768881

IUPACtrans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOc1ccc([C@H]2[C@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C14H18O3/c1-4-17-10-7-5-9(6-8-10)11-12(13(15)16)14(11,2)3/h5-8,11-12H,4H2,1-3H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyJWPLUXIAXXXWAH-NWDGAFQWSA-N
MW234.29 g/mol
LogP2.91
Rot. Bonds4

About trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 94768881) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID94768881
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nametrans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOc1ccc([C@H]2[C@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C14H18O3/c1-4-17-10-7-5-9(6-8-10)11-12(13(15)16)14(11,2)3/h5-8,11-12H,4H2,1-3H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyJWPLUXIAXXXWAH-NWDGAFQWSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 94768881) is trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCOc1ccc([C@H]2[C@H](C(=O)O)C2(C)C)cc1.
What is the InChIKey of trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JWPLUXIAXXXWAH-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-10-7-5-9(6-8-10)11-12(13(15)16)14(11,2)3/h5-8,11-12H,4H2,1-3H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 234.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 94768881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).