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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Related Compounds

methyl 7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
CID 173388962
methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate
CID 57105862
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
7-[(2R,4R,5S)-4-(benzhydryloxyiminomethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 173389011
sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate
CID 23680470
methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate
CID 101083438
methanimine;methyl (Z)-7-(2-bicyclo[2.2.0]hexanyl)hept-5-enoate
CID 142016184
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092
methyl 8-[2-[(Z)-oct-2-enyl]cyclopropyl]octanoate
CID 69201087
methyl (5E)-undeca-5,10-dienoate
CID 102118350
methyl (6Z,9E)-11-(1,3-dioxan-2-yl)undeca-6,9-dienoate
CID 131863601
methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
CID 125183159

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).