methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate

C11H14O5 — CID 13391534

IUPACmethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCC(O)=C1C(=O)CC(C(=O)OC)CC1=O
InChIInChI=1S/C11H14O5/c1-3-7(12)10-8(13)4-6(5-9(10)14)11(15)16-2/h6,12H,3-5H2,1-2H3/b10-7-
InChIKeyRTLIPKIGJSQFAZ-YFHOEESVSA-N
MW226.23 g/mol
LogP0.93
Rot. Bonds2

About methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate

methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 13391534) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID13391534
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCC(O)=C1C(=O)CC(C(=O)OC)CC1=O
InChIInChI=1S/C11H14O5/c1-3-7(12)10-8(13)4-6(5-9(10)14)11(15)16-2/h6,12H,3-5H2,1-2H3/b10-7-
InChIKeyRTLIPKIGJSQFAZ-YFHOEESVSA-N
XLogP0.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.93
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

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CID 92421
Prohexadione calcium
CID 12001831
Trinexapac
CID 14371531
3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
Prohexadione-Calcium
CID 86384
Calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexanecarboxylate
CID 3437286
Calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
CID 129651789
Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1)
CID 131846437
Methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate
CID 6495136
3-Hydroxy-5-oxo-4-butyryl-cyclohex-3-ene-1-carboxylic acid ethyl ester
CID 13391525
Calcium 3-hydroxy-5-oxo-4-propionyl-cyclohex-3-ene-1-carboxylate
CID 129662251
3-Hydroxy-5-oxo-4-propionylcyclohex-3-enecarboxylic acid
CID 86385

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate (CID 13391534) is methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate is CCC(O)=C1C(=O)CC(C(=O)OC)CC1=O.
What is the InChIKey of methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is RTLIPKIGJSQFAZ-YFHOEESVSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-7(12)10-8(13)4-6(5-9(10)14)11(15)16-2/h6,12H,3-5H2,1-2H3/b10-7-.
What are the key properties of methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate?
methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 13391534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).