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

C15H24O5 — CID 143769364

IUPACethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCC.CCCC(O)=C1C(=O)CC(C(=O)OCC)CC1=O
InChIInChI=1S/C13H18O5.C2H6/c1-3-5-9(14)12-10(15)6-8(7-11(12)16)13(17)18-4-2;1-2/h8,14H,3-7H2,1-2H3;1-2H3/b12-9-;
InChIKeyGSGQXLNUARKSBW-MWMYENNMSA-N
MW284.35 g/mol
LogP2.74
Rot. Bonds4

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

ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 143769364) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID143769364
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCC.CCCC(O)=C1C(=O)CC(C(=O)OCC)CC1=O
InChIInChI=1S/C13H18O5.C2H6/c1-3-5-9(14)12-10(15)6-8(7-11(12)16)13(17)18-4-2;1-2/h8,14H,3-7H2,1-2H3;1-2H3/b12-9-;
InChIKeyGSGQXLNUARKSBW-MWMYENNMSA-N
XLogP2.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.74
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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Related Compounds

ethyl 4-[(4-ethylphenyl)-hydroxymethylidene]-3,5-dioxocyclohexane-1-carboxylate
CID 15615704
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxocyclopentane-1-carboxylate
CID 167468027
ethyl 4-[[tert-butyl(dimethyl)silyl]oxy-cyclopropylmethylidene]-3,5-dioxocyclohexane-1-carboxylate
CID 91741927
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate
CID 21276347
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
[(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid
CID 166694228
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate (CID 143769364) is ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate is CC.CCCC(O)=C1C(=O)CC(C(=O)OCC)CC1=O.
What is the InChIKey of ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is GSGQXLNUARKSBW-MWMYENNMSA-N. The full InChI is InChI=1S/C13H18O5.C2H6/c1-3-5-9(14)12-10(15)6-8(7-11(12)16)13(17)18-4-2;1-2/h8,14H,3-7H2,1-2H3;1-2H3/b12-9-;.
What are the key properties of ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate?
ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 143769364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).