cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H14Cl2O2 — CID 22820830

IUPACcis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C14H14Cl2O2/c1-14(2)10(12(14)13(17)18)7-11(16)8-3-5-9(15)6-4-8/h3-7,10,12H,1-2H3,(H,17,18)/b11-7-/t10-,12+/m0/s1
InChIKeyOLKWYZYVQYPFIM-HTBOAFLOSA-N
MW285.17 g/mol
LogP4.28
Rot. Bonds3

About cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22820830) has the molecular formula C14H14Cl2O2 and a molecular weight of 285.17 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID22820830
Molecular FormulaC14H14Cl2O2
Molecular Weight285.17 g/mol
Exact Mass284.04
IUPAC Namecis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C14H14Cl2O2/c1-14(2)10(12(14)13(17)18)7-11(16)8-3-5-9(15)6-4-8/h3-7,10,12H,1-2H3,(H,17,18)/b11-7-/t10-,12+/m0/s1
InChIKeyOLKWYZYVQYPFIM-HTBOAFLOSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22820830) is cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OLKWYZYVQYPFIM-HTBOAFLOSA-N. The full InChI is InChI=1S/C14H14Cl2O2/c1-14(2)10(12(14)13(17)18)7-11(16)8-3-5-9(15)6-4-8/h3-7,10,12H,1-2H3,(H,17,18)/b11-7-/t10-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 285.17 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22820830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).