ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate

C13H18O5 — CID 13391525

IUPACethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCCC(O)=C1C(=O)CC(C(=O)OCC)CC1=O
InChIInChI=1S/C13H18O5/c1-3-5-9(14)12-10(15)6-8(7-11(12)16)13(17)18-4-2/h8,14H,3-7H2,1-2H3/b12-9-
InChIKeyUSYIKRCTBJITSJ-XFXZXTDPSA-N
MW254.28 g/mol
LogP1.71
Rot. Bonds4

About ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate

ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 13391525) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID13391525
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCCC(O)=C1C(=O)CC(C(=O)OCC)CC1=O
InChIInChI=1S/C13H18O5/c1-3-5-9(14)12-10(15)6-8(7-11(12)16)13(17)18-4-2/h8,14H,3-7H2,1-2H3/b12-9-
InChIKeyUSYIKRCTBJITSJ-XFXZXTDPSA-N
XLogP1.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.71
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-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate (CID 13391525) is ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate is CCCC(O)=C1C(=O)CC(C(=O)OCC)CC1=O.
What is the InChIKey of ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is USYIKRCTBJITSJ-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-5-9(14)12-10(15)6-8(7-11(12)16)13(17)18-4-2/h8,14H,3-7H2,1-2H3/b12-9-.
What are the key properties of ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 13391525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).