(3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate

C20H28O4 — CID 155259692

IUPAC(3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate
SMILESC=C(C)C(=O)OC1=CC=CCC1C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C20H28O4/c1-13(2)18(21)24-17-9-7-6-8-16(17)19(22)23-15-10-14(3)11-20(4,5)12-15/h6-7,9,14-16H,1,8,10-12H2,2-5H3
InChIKeyWHEVQGWSZVWKIE-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.32
Rot. Bonds4

About (3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate

(3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 155259692) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate
PubChem CID155259692
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate
SMILESC=C(C)C(=O)OC1=CC=CCC1C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C20H28O4/c1-13(2)18(21)24-17-9-7-6-8-16(17)19(22)23-15-10-14(3)11-20(4,5)12-15/h6-7,9,14-16H,1,8,10-12H2,2-5H3
InChIKeyWHEVQGWSZVWKIE-UHFFFAOYSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate (CID 155259692) is (3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate is C=C(C)C(=O)OC1=CC=CCC1C(=O)OC1CC(C)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is WHEVQGWSZVWKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-13(2)18(21)24-17-9-7-6-8-16(17)19(22)23-15-10-14(3)11-20(4,5)12-15/h6-7,9,14-16H,1,8,10-12H2,2-5H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate?
(3,3,5-trimethylcyclohexyl) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 4.32, 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) 2-(2-methylprop-2-enoyloxy)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 155259692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).