ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate

C18H20O5 — CID 15615704

IUPACethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C(=C(O)c2ccc(CC)cc2)C(=O)C1
InChIInChI=1S/C18H20O5/c1-3-11-5-7-12(8-6-11)17(21)16-14(19)9-13(10-15(16)20)18(22)23-4-2/h5-8,13,21H,3-4,9-10H2,1-2H3/b17-16-
InChIKeyJCKSPFZZXPKEQI-MSUUIHNZSA-N
MW316.35 g/mol
LogP2.63
Rot. Bonds4

About ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate

ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 15615704) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate
PubChem CID15615704
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Nameethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C(=C(O)c2ccc(CC)cc2)C(=O)C1
InChIInChI=1S/C18H20O5/c1-3-11-5-7-12(8-6-11)17(21)16-14(19)9-13(10-15(16)20)18(22)23-4-2/h5-8,13,21H,3-4,9-10H2,1-2H3/b17-16-
InChIKeyJCKSPFZZXPKEQI-MSUUIHNZSA-N
XLogP2.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate (CID 15615704) is ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate is CCOC(=O)C1CC(=O)C(=C(O)c2ccc(CC)cc2)C(=O)C1.
What is the InChIKey of ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is JCKSPFZZXPKEQI-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H20O5/c1-3-11-5-7-12(8-6-11)17(21)16-14(19)9-13(10-15(16)20)18(22)23-4-2/h5-8,13,21H,3-4,9-10H2,1-2H3/b17-16-.
What are the key properties of ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate?
ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 15615704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).