(3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate

C20H30O4 — CID 146238399

IUPAC(3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate
SMILESC=C(C)C(O)OC1CC=CC=C1C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C20H30O4/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/h6-8,14-15,17-18,21H,1,9-12H2,2-5H3
InChIKeyJOONRKMQUQYPEW-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.91
Rot. Bonds5

About (3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate

(3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 146238399) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate
PubChem CID146238399
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate
SMILESC=C(C)C(O)OC1CC=CC=C1C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C20H30O4/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/h6-8,14-15,17-18,21H,1,9-12H2,2-5H3
InChIKeyJOONRKMQUQYPEW-UHFFFAOYSA-N
XLogP3.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate (CID 146238399) is (3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate is C=C(C)C(O)OC1CC=CC=C1C(=O)OC1CC(C)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is JOONRKMQUQYPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/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/h6-8,14-15,17-18,21H,1,9-12H2,2-5H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate?
(3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 6-(1-hydroxy-2-methylprop-2-enoxy)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 146238399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).