methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate

C12H20O3 — CID 15278415

IUPACmethyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate
SMILESCOC(=O)OCC1C(C)C=C(C)CC1C
InChIInChI=1S/C12H20O3/c1-8-5-9(2)11(10(3)6-8)7-15-12(13)14-4/h5,9-11H,6-7H2,1-4H3
InChIKeyUDACLCJJOKUWPD-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.01
Rot. Bonds2

About methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate

methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate (PubChem CID 15278415) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate.

Molecular Properties

Compound Namemethyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate
PubChem CID15278415
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate
SMILESCOC(=O)OCC1C(C)C=C(C)CC1C
InChIInChI=1S/C12H20O3/c1-8-5-9(2)11(10(3)6-8)7-15-12(13)14-4/h5,9-11H,6-7H2,1-4H3
InChIKeyUDACLCJJOKUWPD-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate?
The IUPAC name of methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate (CID 15278415) is methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate.
What is the SMILES notation for methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate?
The canonical SMILES for methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate is COC(=O)OCC1C(C)C=C(C)CC1C.
What is the InChIKey of methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate?
The InChIKey is UDACLCJJOKUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-5-9(2)11(10(3)6-8)7-15-12(13)14-4/h5,9-11H,6-7H2,1-4H3.
What are the key properties of methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate?
methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate has a molecular weight of 212.29 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate is sourced from PubChem (CID 15278415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).