trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid

C8H12O2 — CID 55300613

IUPACtrans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C8H12O2/c1-4-5-6(7(9)10)8(5,2)3/h4-6H,1H2,2-3H3,(H,9,10)/t5-,6-/m1/s1
InChIKeyCAOJXVMGSRHFGB-PHDIDXHHSA-N
MW140.18 g/mol
LogP1.53
Rot. Bonds2

About trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 55300613) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID55300613
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nametrans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C8H12O2/c1-4-5-6(7(9)10)8(5,2)3/h4-6H,1H2,2-3H3,(H,9,10)/t5-,6-/m1/s1
InChIKeyCAOJXVMGSRHFGB-PHDIDXHHSA-N
XLogP1.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(+-)-2-n-Propyl-4-pentenoic acid
CID 104896
chrysanthemic acid d-trans-form
CID 16747
Chrysanthemic Acid
CID 2743
Permethric acid
CID 91658
Chrysanthemic acid, cis-(-)-
CID 20755
Chrysanthemic acid, trans-(-)-
CID 33607
Chrysanthemic acid, cis-(+)-
CID 33606
Decamethrinic acid
CID 12525236
Deltamethrinic acid
CID 10924480
1R-cis-Permethrinic acid
CID 673647
Cis-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acid
CID 41507
Trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acid
CID 41539

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid (CID 55300613) is trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid is C=C[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CAOJXVMGSRHFGB-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-5-6(7(9)10)8(5,2)3/h4-6H,1H2,2-3H3,(H,9,10)/t5-,6-/m1/s1.
What are the key properties of trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 140.18 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 55300613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).