ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate

C18H26O5 — CID 11220971

IUPACethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(CCC(=O)C(C)C(=O)OCC)C(C)=CCC1
InChIInChI=1S/C18H26O5/c1-5-22-17(20)13(4)16(19)11-10-14-12(3)8-7-9-15(14)18(21)23-6-2/h8,13H,5-7,9-11H2,1-4H3
InChIKeyBYMZJVQFIXZZEW-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.13
Rot. Bonds8

About ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate

ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 11220971) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID11220971
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(CCC(=O)C(C)C(=O)OCC)C(C)=CCC1
InChIInChI=1S/C18H26O5/c1-5-22-17(20)13(4)16(19)11-10-14-12(3)8-7-9-15(14)18(21)23-6-2/h8,13H,5-7,9-11H2,1-4H3
InChIKeyBYMZJVQFIXZZEW-UHFFFAOYSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-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

Related Compounds

Pogostone
CID 54695756
3-Hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
3-Dodecanoyl-4-hydroxy-6-methyl-pyran-2-one
CID 54695445
3-(3-Cyclohexylpropanoyl)-4-hydroxy-6-methylpyran-2-one
CID 85824605
Gersemolide
CID 12000066
Cespitularin K
CID 16083137
[3,5-Dibutyl-2-oxo-6-(6-oxoundecan-5-yl)pyran-4-yl] acetate
CID 21603623
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
Deflectin 2a
CID 49864150
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
3-Heptanoyl-6-hexyl-4-hydroxypyran-2-one
CID 137662107

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate (CID 11220971) is ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(CCC(=O)C(C)C(=O)OCC)C(C)=CCC1.
What is the InChIKey of ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is BYMZJVQFIXZZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-22-17(20)13(4)16(19)11-10-14-12(3)8-7-9-15(14)18(21)23-6-2/h8,13H,5-7,9-11H2,1-4H3.
What are the key properties of ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate?
ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethoxy-4-methyl-3,5-dioxopentyl)-3-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 11220971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).