methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate

C13H22O4 — CID 11514258

IUPACmethyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate
SMILESC=C(CCCC(=O)OC)CCC1OCCCO1
InChIInChI=1S/C13H22O4/c1-11(5-3-6-12(14)15-2)7-8-13-16-9-4-10-17-13/h13H,1,3-10H2,2H3
InChIKeyZLOVGMCFPWKSNM-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds7

About methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate

methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate (PubChem CID 11514258) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate.

Molecular Properties

Compound Namemethyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate
PubChem CID11514258
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate
SMILESC=C(CCCC(=O)OC)CCC1OCCCO1
InChIInChI=1S/C13H22O4/c1-11(5-3-6-12(14)15-2)7-8-13-16-9-4-10-17-13/h13H,1,3-10H2,2H3
InChIKeyZLOVGMCFPWKSNM-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate?
The IUPAC name of methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate (CID 11514258) is methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate.
What is the SMILES notation for methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate?
The canonical SMILES for methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate is C=C(CCCC(=O)OC)CCC1OCCCO1.
What is the InChIKey of methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate?
The InChIKey is ZLOVGMCFPWKSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-11(5-3-6-12(14)15-2)7-8-13-16-9-4-10-17-13/h13H,1,3-10H2,2H3.
What are the key properties of methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate?
methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(1,3-dioxan-2-yl)-5-methylideneheptanoate is sourced from PubChem (CID 11514258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).