ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate

C15H24O4 — CID 5466980

IUPACethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate
SMILESCCO/C=C/C(C)C1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C15H24O4/c1-4-18-11-9-12(3)15(14(17)19-5-2)10-7-6-8-13(15)16/h9,11-12H,4-8,10H2,1-3H3/b11-9+
InChIKeyCDIRTRKWIBIRGG-PKNBQFBNSA-N
MW268.35 g/mol
LogP2.87
Rot. Bonds6

About ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate

ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate (PubChem CID 5466980) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate
PubChem CID5466980
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate
SMILESCCO/C=C/C(C)C1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C15H24O4/c1-4-18-11-9-12(3)15(14(17)19-5-2)10-7-6-8-13(15)16/h9,11-12H,4-8,10H2,1-3H3/b11-9+
InChIKeyCDIRTRKWIBIRGG-PKNBQFBNSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-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 ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate (CID 5466980) is ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate is CCO/C=C/C(C)C1(C(=O)OCC)CCCCC1=O.
What is the InChIKey of ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is CDIRTRKWIBIRGG-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-18-11-9-12(3)15(14(17)19-5-2)10-7-6-8-13(15)16/h9,11-12H,4-8,10H2,1-3H3/b11-9+.
What are the key properties of ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 5466980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).