ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate

C12H18O2 — CID 21430987

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

About ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate

ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate (PubChem CID 21430987) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate
PubChem CID21430987
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)CC=CC1(C)C
InChIInChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6,8H,5,7H2,1-4H3
InChIKeyLBEVGCBWGZJVHQ-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

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 ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate (CID 21430987) is ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate is CCOC(=O)C1=C(C)CC=CC1(C)C.
What is the InChIKey of ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate?
The InChIKey is LBEVGCBWGZJVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6,8H,5,7H2,1-4H3.
What are the key properties of ethyl 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate?
ethyl 2,6,6-trimethylcyclohexa-1,4-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 2,6,6-trimethylcyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 21430987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).