trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid

C12H14O4 — CID 93299452

IUPACtrans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC)cc([C@H]2C[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-15-8-3-7(4-9(5-8)16-2)10-6-11(10)12(13)14/h3-5,10-11H,6H2,1-2H3,(H,13,14)/t10-,11+/m1/s1
InChIKeyBQGQEHIDCZMYBA-MNOVXSKESA-N
MW222.24 g/mol
LogP1.89
Rot. Bonds4

About trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 93299452) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID93299452
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nametrans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC)cc([C@H]2C[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-15-8-3-7(4-9(5-8)16-2)10-6-11(10)12(13)14/h3-5,10-11H,6H2,1-2H3,(H,13,14)/t10-,11+/m1/s1
InChIKeyBQGQEHIDCZMYBA-MNOVXSKESA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid (CID 93299452) is trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid is COc1cc(OC)cc([C@H]2C[C@@H]2C(=O)O)c1.
What is the InChIKey of trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is BQGQEHIDCZMYBA-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14O4/c1-15-8-3-7(4-9(5-8)16-2)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-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93299452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).