cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane

C14H23Cl — CID 135050721

IUPACcis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane
SMILESC=C[C@H]1C(C)(C)CC[C@@]1(C)C/C=C/CCl
InChIInChI=1S/C14H23Cl/c1-5-12-13(2,3)9-10-14(12,4)8-6-7-11-15/h5-7,12H,1,8-11H2,2-4H3/b7-6+/t12-,14+/m0/s1
InChIKeyZUOQNLDRXGQAGI-XFUXEANSSA-N
MW226.79 g/mol
LogP4.80
Rot. Bonds4

About cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane

cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane (PubChem CID 135050721) has the molecular formula C14H23Cl and a molecular weight of 226.79 g/mol. Its IUPAC name is cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane.

Molecular Properties

Compound Namecis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane
PubChem CID135050721
Molecular FormulaC14H23Cl
Molecular Weight226.79 g/mol
Exact Mass226.15
IUPAC Namecis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane
SMILESC=C[C@H]1C(C)(C)CC[C@@]1(C)C/C=C/CCl
InChIInChI=1S/C14H23Cl/c1-5-12-13(2,3)9-10-14(12,4)8-6-7-11-15/h5-7,12H,1,8-11H2,2-4H3/b7-6+/t12-,14+/m0/s1
InChIKeyZUOQNLDRXGQAGI-XFUXEANSSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.79
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane?
The IUPAC name of cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane (CID 135050721) is cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane.
What is the SMILES notation for cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane?
The canonical SMILES for cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane is C=C[C@H]1C(C)(C)CC[C@@]1(C)C/C=C/CCl.
What is the InChIKey of cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane?
The InChIKey is ZUOQNLDRXGQAGI-XFUXEANSSA-N. The full InChI is InChI=1S/C14H23Cl/c1-5-12-13(2,3)9-10-14(12,4)8-6-7-11-15/h5-7,12H,1,8-11H2,2-4H3/b7-6+/t12-,14+/m0/s1.
What are the key properties of cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane?
cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane has a molecular weight of 226.79 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[(E)-4-chlorobut-2-enyl]-2-ethenyl-1,3,3-trimethylcyclopentane is sourced from PubChem (CID 135050721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).