methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate

C13H18O7 — CID 54687069

IUPACmethyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate
SMILESCOC(=O)CCCCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H18O7/c1-13(2)19-11(16)10(12(17)20-13)8(14)6-4-5-7-9(15)18-3/h14H,4-7H2,1-3H3
InChIKeyUVXHFUGZOXKPQW-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.37
Rot. Bonds5

About methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate

methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate (PubChem CID 54687069) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate
PubChem CID54687069
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namemethyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate
SMILESCOC(=O)CCCCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H18O7/c1-13(2)19-11(16)10(12(17)20-13)8(14)6-4-5-7-9(15)18-3/h14H,4-7H2,1-3H3
InChIKeyUVXHFUGZOXKPQW-UHFFFAOYSA-N
XLogP1.37
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate?
The IUPAC name of methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate (CID 54687069) is methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate.
What is the SMILES notation for methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate?
The canonical SMILES for methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate is COC(=O)CCCCC(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate?
The InChIKey is UVXHFUGZOXKPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-13(2)19-11(16)10(12(17)20-13)8(14)6-4-5-7-9(15)18-3/h14H,4-7H2,1-3H3.
What are the key properties of methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate?
methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate has a molecular weight of 286.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate is sourced from PubChem (CID 54687069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).