ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

C12H18O2 — CID 68524240

IUPACethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(C)CC1(C)C
InChIInChI=1S/C12H18O2/c1-5-14-11(13)10-7-6-9(2)8-12(10,3)4/h6-7H,5,8H2,1-4H3
InChIKeyHWYHIAJMCCJYNM-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 68524240) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
PubChem CID68524240
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(C)CC1(C)C
InChIInChI=1S/C12H18O2/c1-5-14-11(13)10-7-6-9(2)8-12(10,3)4/h6-7H,5,8H2,1-4H3
InChIKeyHWYHIAJMCCJYNM-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate (CID 68524240) is ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=C(C)CC1(C)C.
What is the InChIKey of ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HWYHIAJMCCJYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-14-11(13)10-7-6-9(2)8-12(10,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 68524240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).