(3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate

C20H26O4 — CID 146451636

IUPAC(3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1cccc(C(=O)OC2CC(C)CC(C)(C)C2)c1
InChIInChI=1S/C20H26O4/c1-13(2)18(21)23-16-8-6-7-15(10-16)19(22)24-17-9-14(3)11-20(4,5)12-17/h6-8,10,14,17H,1,9,11-12H2,2-5H3
InChIKeySBGBEMODHLLOSC-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.54
Rot. Bonds4

About (3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate

(3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 146451636) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate
PubChem CID146451636
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1cccc(C(=O)OC2CC(C)CC(C)(C)C2)c1
InChIInChI=1S/C20H26O4/c1-13(2)18(21)23-16-8-6-7-15(10-16)19(22)24-17-9-14(3)11-20(4,5)12-17/h6-8,10,14,17H,1,9,11-12H2,2-5H3
InChIKeySBGBEMODHLLOSC-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate (CID 146451636) is (3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1cccc(C(=O)OC2CC(C)CC(C)(C)C2)c1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is SBGBEMODHLLOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-13(2)18(21)23-16-8-6-7-15(10-16)19(22)24-17-9-14(3)11-20(4,5)12-17/h6-8,10,14,17H,1,9,11-12H2,2-5H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate?
(3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 330.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 3-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 146451636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).