methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate

C11H16O3 — CID 13440032

IUPACmethyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate
SMILESCOC(=O)OC1=CC(C)=CC(C)(C)C1
InChIInChI=1S/C11H16O3/c1-8-5-9(14-10(12)13-4)7-11(2,3)6-8/h5-6H,7H2,1-4H3
InChIKeyWOMPJEPEVISUOR-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.03
Rot. Bonds1

About methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate

methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate (PubChem CID 13440032) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate.

Molecular Properties

Compound Namemethyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate
PubChem CID13440032
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate
SMILESCOC(=O)OC1=CC(C)=CC(C)(C)C1
InChIInChI=1S/C11H16O3/c1-8-5-9(14-10(12)13-4)7-11(2,3)6-8/h5-6H,7H2,1-4H3
InChIKeyWOMPJEPEVISUOR-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate?
The IUPAC name of methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate (CID 13440032) is methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate.
What is the SMILES notation for methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate?
The canonical SMILES for methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate is COC(=O)OC1=CC(C)=CC(C)(C)C1.
What is the InChIKey of methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate?
The InChIKey is WOMPJEPEVISUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-5-9(14-10(12)13-4)7-11(2,3)6-8/h5-6H,7H2,1-4H3.
What are the key properties of methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate?
methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate has a molecular weight of 196.25 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) carbonate is sourced from PubChem (CID 13440032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).