ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

C14H22O3 — CID 5043437

IUPACethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(OCC)CC1(C)C
InChIInChI=1S/C14H22O3/c1-6-16-11-8-10(3)12(13(15)17-7-2)14(4,5)9-11/h8H,6-7,9H2,1-5H3
InChIKeyHWBQOZZGCULHHI-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.22
Rot. Bonds4

About ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 5043437) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
PubChem CID5043437
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(OCC)CC1(C)C
InChIInChI=1S/C14H22O3/c1-6-16-11-8-10(3)12(13(15)17-7-2)14(4,5)9-11/h8H,6-7,9H2,1-5H3
InChIKeyHWBQOZZGCULHHI-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate (CID 5043437) is ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C)C=C(OCC)CC1(C)C.
What is the InChIKey of ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HWBQOZZGCULHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-16-11-8-10(3)12(13(15)17-7-2)14(4,5)9-11/h8H,6-7,9H2,1-5H3.
What are the key properties of ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 5043437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).