ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate

C12H18O3 — CID 67373822

IUPACethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate
SMILESCCOC(=O)OC1=C(C)C=CCC1(C)C
InChIInChI=1S/C12H18O3/c1-5-14-11(13)15-10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3
InChIKeyZUJJCNPKUWESJD-UHFFFAOYSA-N
MW210.27 g/mol
LogP3.42
Rot. Bonds2

About ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate

ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate (PubChem CID 67373822) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate.

Molecular Properties

Compound Nameethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate
PubChem CID67373822
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate
SMILESCCOC(=O)OC1=C(C)C=CCC1(C)C
InChIInChI=1S/C12H18O3/c1-5-14-11(13)15-10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3
InChIKeyZUJJCNPKUWESJD-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) 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 ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate?
The IUPAC name of ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate (CID 67373822) is ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate.
What is the SMILES notation for ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate?
The canonical SMILES for ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate is CCOC(=O)OC1=C(C)C=CCC1(C)C.
What is the InChIKey of ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate?
The InChIKey is ZUJJCNPKUWESJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-14-11(13)15-10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate?
ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate has a molecular weight of 210.27 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate is sourced from PubChem (CID 67373822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).