tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate

C14H22O3 — CID 151594172

IUPACtert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCCC1=CCC(OC)(C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C14H22O3/c1-6-11-7-9-14(16-5,10-8-11)12(15)17-13(2,3)4/h7-9H,6,10H2,1-5H3
InChIKeyQJCTXBKEBZJZCT-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate

tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 151594172) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate
PubChem CID151594172
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nametert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCCC1=CCC(OC)(C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C14H22O3/c1-6-11-7-9-14(16-5,10-8-11)12(15)17-13(2,3)4/h7-9H,6,10H2,1-5H3
InChIKeyQJCTXBKEBZJZCT-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate 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 tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate (CID 151594172) is tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate is CCC1=CCC(OC)(C(=O)OC(C)(C)C)C=C1.
What is the InChIKey of tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QJCTXBKEBZJZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-11-7-9-14(16-5,10-8-11)12(15)17-13(2,3)4/h7-9H,6,10H2,1-5H3.
What are the key properties of tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate?
tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 151594172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).