(3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate

C22H30Cl2O3 — CID 19025876

IUPAC(3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate
SMILESCC1CC(OC(=O)C(C)(C)Oc2ccc(C3CC3(Cl)Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C22H30Cl2O3/c1-14-10-17(12-20(2,3)11-14)26-19(25)21(4,5)27-16-8-6-15(7-9-16)18-13-22(18,23)24/h6-9,14,17-18H,10-13H2,1-5H3
InChIKeySMKLHVCEZZCRAK-UHFFFAOYSA-N
MW413.39 g/mol
LogP6.26
Rot. Bonds5

About (3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate

(3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate (PubChem CID 19025876) has the molecular formula C22H30Cl2O3 and a molecular weight of 413.39 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate
PubChem CID19025876
Molecular FormulaC22H30Cl2O3
Molecular Weight413.39 g/mol
Exact Mass412.16
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate
SMILESCC1CC(OC(=O)C(C)(C)Oc2ccc(C3CC3(Cl)Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C22H30Cl2O3/c1-14-10-17(12-20(2,3)11-14)26-19(25)21(4,5)27-16-8-6-15(7-9-16)18-13-22(18,23)24/h6-9,14,17-18H,10-13H2,1-5H3
InChIKeySMKLHVCEZZCRAK-UHFFFAOYSA-N
XLogP6.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate (CID 19025876) is (3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate is CC1CC(OC(=O)C(C)(C)Oc2ccc(C3CC3(Cl)Cl)cc2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate?
The InChIKey is SMKLHVCEZZCRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2O3/c1-14-10-17(12-20(2,3)11-14)26-19(25)21(4,5)27-16-8-6-15(7-9-16)18-13-22(18,23)24/h6-9,14,17-18H,10-13H2,1-5H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate?
(3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate has a molecular weight of 413.39 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 19025876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).