cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C18H22ClFO2 — CID 54474926

IUPACcis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C(F)Cl)C2(C)C)CC1=C
InChIInChI=1S/C18H22ClFO2/c1-6-7-12-10(2)8-14(11(12)3)22-17(21)16-13(9-15(19)20)18(16,4)5/h6,9,13-14,16H,1-2,7-8H2,3-5H3/t13-,14?,16+/m1/s1
InChIKeyXKXCVRGUUOVHFP-XIFZVWCKSA-N
MW324.82 g/mol
LogP5.07
Rot. Bonds5

About cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54474926) has the molecular formula C18H22ClFO2 and a molecular weight of 324.82 g/mol. Its IUPAC name is cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54474926
Molecular FormulaC18H22ClFO2
Molecular Weight324.82 g/mol
Exact Mass324.13
IUPAC Namecis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C(F)Cl)C2(C)C)CC1=C
InChIInChI=1S/C18H22ClFO2/c1-6-7-12-10(2)8-14(11(12)3)22-17(21)16-13(9-15(19)20)18(16,4)5/h6,9,13-14,16H,1-2,7-8H2,3-5H3/t13-,14?,16+/m1/s1
InChIKeyXKXCVRGUUOVHFP-XIFZVWCKSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.82
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54474926) is cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is C=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C(F)Cl)C2(C)C)CC1=C.
What is the InChIKey of cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is XKXCVRGUUOVHFP-XIFZVWCKSA-N. The full InChI is InChI=1S/C18H22ClFO2/c1-6-7-12-10(2)8-14(11(12)3)22-17(21)16-13(9-15(19)20)18(16,4)5/h6,9,13-14,16H,1-2,7-8H2,3-5H3/t13-,14?,16+/m1/s1.
What are the key properties of cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 324.82 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3S)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54474926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).