(2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate

C17H28O3 — CID 123700092

IUPAC(2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate
SMILESCOC(=O)OC1=C(C(C)(C)C)C=C(C(C)(C)C)CC1C
InChIInChI=1S/C17H28O3/c1-11-9-12(16(2,3)4)10-13(17(5,6)7)14(11)20-15(18)19-8/h10-11H,9H2,1-8H3
InChIKeyAAIPPUQMANTRAV-UHFFFAOYSA-N
MW280.41 g/mol
LogP5.08
Rot. Bonds1

About (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate

(2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate (PubChem CID 123700092) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate.

Molecular Properties

Compound Name(2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate
PubChem CID123700092
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate
SMILESCOC(=O)OC1=C(C(C)(C)C)C=C(C(C)(C)C)CC1C
InChIInChI=1S/C17H28O3/c1-11-9-12(16(2,3)4)10-13(17(5,6)7)14(11)20-15(18)19-8/h10-11H,9H2,1-8H3
InChIKeyAAIPPUQMANTRAV-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate?
The IUPAC name of (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate (CID 123700092) is (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate.
What is the SMILES notation for (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate?
The canonical SMILES for (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate is COC(=O)OC1=C(C(C)(C)C)C=C(C(C)(C)C)CC1C.
What is the InChIKey of (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate?
The InChIKey is AAIPPUQMANTRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-9-12(16(2,3)4)10-13(17(5,6)7)14(11)20-15(18)19-8/h10-11H,9H2,1-8H3.
What are the key properties of (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate?
(2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate has a molecular weight of 280.41 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butyl-6-methylcyclohexa-1,3-dien-1-yl) methyl carbonate is sourced from PubChem (CID 123700092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).