methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate

C14H22O5 — CID 86743981

IUPACmethyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1COC(C)OC1C=O
InChIInChI=1S/C14H22O5/c1-11-18-10-12(13(9-15)19-11)7-5-3-4-6-8-14(16)17-2/h3,5,9,11-13H,4,6-8,10H2,1-2H3/b5-3-
InChIKeyFPXLWMKDPYBYIO-HYXAFXHYSA-N
MW270.32 g/mol
LogP1.85
Rot. Bonds7

About methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate

methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate (PubChem CID 86743981) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate
PubChem CID86743981
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namemethyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1COC(C)OC1C=O
InChIInChI=1S/C14H22O5/c1-11-18-10-12(13(9-15)19-11)7-5-3-4-6-8-14(16)17-2/h3,5,9,11-13H,4,6-8,10H2,1-2H3/b5-3-
InChIKeyFPXLWMKDPYBYIO-HYXAFXHYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate?
The IUPAC name of methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate (CID 86743981) is methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate?
The canonical SMILES for methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate is COC(=O)CCC/C=C\CC1COC(C)OC1C=O.
What is the InChIKey of methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate?
The InChIKey is FPXLWMKDPYBYIO-HYXAFXHYSA-N. The full InChI is InChI=1S/C14H22O5/c1-11-18-10-12(13(9-15)19-11)7-5-3-4-6-8-14(16)17-2/h3,5,9,11-13H,4,6-8,10H2,1-2H3/b5-3-.
What are the key properties of methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate?
methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate has a molecular weight of 270.32 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate is sourced from PubChem (CID 86743981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).