trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C9H12Cl2O2 — CID 7023133

IUPACtrans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C9H12Cl2O2/c1-9(2)5(4-6(10)11)7(9)8(12)13-3/h4-5,7H,1-3H3/t5-,7-/m1/s1
InChIKeyQJOOIMSFFIUFKX-IYSWYEEDSA-N
MW223.10 g/mol
LogP2.75
Rot. Bonds2

About trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 7023133) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID7023133
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Nametrans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C9H12Cl2O2/c1-9(2)5(4-6(10)11)7(9)8(12)13-3/h4-5,7H,1-3H3/t5-,7-/m1/s1
InChIKeyQJOOIMSFFIUFKX-IYSWYEEDSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 7023133) is trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C.
What is the InChIKey of trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QJOOIMSFFIUFKX-IYSWYEEDSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-9(2)5(4-6(10)11)7(9)8(12)13-3/h4-5,7H,1-3H3/t5-,7-/m1/s1.
What are the key properties of trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 223.10 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 7023133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).