[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate

C20H31ClO4 — CID 89472446

IUPAC[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate
SMILESCCC(=O)OC1CC2(C(C)C)OC1(C)C1CCC(C)C1C2OC=CCl
InChIInChI=1S/C20H31ClO4/c1-6-16(22)24-15-11-20(12(2)3)18(23-10-9-21)17-13(4)7-8-14(17)19(15,5)25-20/h9-10,12-15,17-18H,6-8,11H2,1-5H3
InChIKeyFBMJAUXPUCXRIR-UHFFFAOYSA-N
MW370.92 g/mol
LogP4.65
Rot. Bonds5

About [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate

[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate (PubChem CID 89472446) has the molecular formula C20H31ClO4 and a molecular weight of 370.92 g/mol. Its IUPAC name is [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate.

Molecular Properties

Compound Name[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate
PubChem CID89472446
Molecular FormulaC20H31ClO4
Molecular Weight370.92 g/mol
Exact Mass370.19
IUPAC Name[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate
SMILESCCC(=O)OC1CC2(C(C)C)OC1(C)C1CCC(C)C1C2OC=CCl
InChIInChI=1S/C20H31ClO4/c1-6-16(22)24-15-11-20(12(2)3)18(23-10-9-21)17-13(4)7-8-14(17)19(15,5)25-20/h9-10,12-15,17-18H,6-8,11H2,1-5H3
InChIKeyFBMJAUXPUCXRIR-UHFFFAOYSA-N
XLogP4.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate?
The IUPAC name of [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate (CID 89472446) is [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate.
What is the SMILES notation for [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate?
The canonical SMILES for [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate is CCC(=O)OC1CC2(C(C)C)OC1(C)C1CCC(C)C1C2OC=CCl.
What is the InChIKey of [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate?
The InChIKey is FBMJAUXPUCXRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClO4/c1-6-16(22)24-15-11-20(12(2)3)18(23-10-9-21)17-13(4)7-8-14(17)19(15,5)25-20/h9-10,12-15,17-18H,6-8,11H2,1-5H3.
What are the key properties of [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate?
[7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate has a molecular weight of 370.92 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] propanoate is sourced from PubChem (CID 89472446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).