(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate

C18H25ClO3 — CID 3045118

IUPAC(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate
SMILESCC1CC(OC(=O)C(C)Oc2ccc(Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C18H25ClO3/c1-12-9-16(11-18(3,4)10-12)22-17(20)13(2)21-15-7-5-14(19)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3
InChIKeyZRQIJNNWPFPQCF-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.87
Rot. Bonds4

About (3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate

(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate (PubChem CID 3045118) has the molecular formula C18H25ClO3 and a molecular weight of 324.85 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate
PubChem CID3045118
Molecular FormulaC18H25ClO3
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate
SMILESCC1CC(OC(=O)C(C)Oc2ccc(Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C18H25ClO3/c1-12-9-16(11-18(3,4)10-12)22-17(20)13(2)21-15-7-5-14(19)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3
InChIKeyZRQIJNNWPFPQCF-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate (CID 3045118) is (3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate is CC1CC(OC(=O)C(C)Oc2ccc(Cl)cc2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate?
The InChIKey is ZRQIJNNWPFPQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO3/c1-12-9-16(11-18(3,4)10-12)22-17(20)13(2)21-15-7-5-14(19)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate?
(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate has a molecular weight of 324.85 g/mol, XLogP of 4.87, 4 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-chlorophenoxy)propanoate is sourced from PubChem (CID 3045118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).