cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C16H22Cl2O2 — CID 54161739

IUPACcis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCC1=CCC(OC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)C1
InChIInChI=1S/C16H22Cl2O2/c1-4-5-10-6-7-11(8-10)20-15(19)14-12(9-13(17)18)16(14,2)3/h6,9,11-12,14H,4-5,7-8H2,1-3H3/t11?,12-,14+/m1/s1
InChIKeyOOWXDXNUROLFMX-AOUZGSJDSA-N
MW317.26 g/mol
LogP5.01
Rot. Bonds5

About cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54161739) has the molecular formula C16H22Cl2O2 and a molecular weight of 317.26 g/mol. Its IUPAC name is cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54161739
Molecular FormulaC16H22Cl2O2
Molecular Weight317.26 g/mol
Exact Mass316.10
IUPAC Namecis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCC1=CCC(OC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)C1
InChIInChI=1S/C16H22Cl2O2/c1-4-5-10-6-7-11(8-10)20-15(19)14-12(9-13(17)18)16(14,2)3/h6,9,11-12,14H,4-5,7-8H2,1-3H3/t11?,12-,14+/m1/s1
InChIKeyOOWXDXNUROLFMX-AOUZGSJDSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.26
LogP ≤ 55.01
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-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54161739) is cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CCCC1=CCC(OC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)C1.
What is the InChIKey of cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OOWXDXNUROLFMX-AOUZGSJDSA-N. The full InChI is InChI=1S/C16H22Cl2O2/c1-4-5-10-6-7-11(8-10)20-15(19)14-12(9-13(17)18)16(14,2)3/h6,9,11-12,14H,4-5,7-8H2,1-3H3/t11?,12-,14+/m1/s1.
What are the key properties of cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 317.26 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54161739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).