ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate

C15H20O4 — CID 135041475

IUPACethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
SMILESC#CCOC1=C(CCC(=O)OCC)C(=O)CC(C)C1
InChIInChI=1S/C15H20O4/c1-4-8-19-14-10-11(3)9-13(16)12(14)6-7-15(17)18-5-2/h1,11H,5-10H2,2-3H3
InChIKeyVYICFEUUSSBDGA-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.23
Rot. Bonds6

About ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate

ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate (PubChem CID 135041475) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
PubChem CID135041475
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
SMILESC#CCOC1=C(CCC(=O)OCC)C(=O)CC(C)C1
InChIInChI=1S/C15H20O4/c1-4-8-19-14-10-11(3)9-13(16)12(14)6-7-15(17)18-5-2/h1,11H,5-10H2,2-3H3
InChIKeyVYICFEUUSSBDGA-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate 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

Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
4-Nonyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
CID 365018
methyl 2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)acetate
CID 44471724
Ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate
CID 121016454
Ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041425
Ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135041479
Ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
CID 135041487
Ethyl 3-(2-methoxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 135041521
Ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041758
Ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate
CID 135041785
Ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3022450

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
The IUPAC name of ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate (CID 135041475) is ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate is C#CCOC1=C(CCC(=O)OCC)C(=O)CC(C)C1.
What is the InChIKey of ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
The InChIKey is VYICFEUUSSBDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-8-19-14-10-11(3)9-13(16)12(14)6-7-15(17)18-5-2/h1,11H,5-10H2,2-3H3.
What are the key properties of ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate has a molecular weight of 264.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate is sourced from PubChem (CID 135041475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).