methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate

C17H26O5 — CID 10870621

IUPACmethyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate
SMILESCOC(=O)CCC/C=C\C=C\[C@H]1COC(C)(C)O[C@@H]1CC=O
InChIInChI=1S/C17H26O5/c1-17(2)21-13-14(15(22-17)11-12-18)9-7-5-4-6-8-10-16(19)20-3/h4-5,7,9,12,14-15H,6,8,10-11,13H2,1-3H3/b5-4-,9-7+/t14-,15+/m0/s1
InChIKeyMEKYLTNTAQHJCF-NHKVTVCZSA-N
MW310.39 g/mol
LogP2.80
Rot. Bonds8

About methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate

methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate (PubChem CID 10870621) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate.

Molecular Properties

Compound Namemethyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate
PubChem CID10870621
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate
SMILESCOC(=O)CCC/C=C\C=C\[C@H]1COC(C)(C)O[C@@H]1CC=O
InChIInChI=1S/C17H26O5/c1-17(2)21-13-14(15(22-17)11-12-18)9-7-5-4-6-8-10-16(19)20-3/h4-5,7,9,12,14-15H,6,8,10-11,13H2,1-3H3/b5-4-,9-7+/t14-,15+/m0/s1
InChIKeyMEKYLTNTAQHJCF-NHKVTVCZSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.80
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': 'polyene', 'substructure': 'N/A'}

Analyze methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-7-oxohept-5-enoate
CID 10920751
methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
CID 10882822
methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate
CID 14965794
methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate
CID 101083438
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 10453670
methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
CID 6087757
methyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
CID 11015057
methyl (Z)-7-[2-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
CID 70399185
methyl (E)-10-oxodec-8-enoate
CID 5362752
methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate
CID 54124855
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate?
The IUPAC name of methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate (CID 10870621) is methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate.
What is the SMILES notation for methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate?
The canonical SMILES for methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate is COC(=O)CCC/C=C\C=C\[C@H]1COC(C)(C)O[C@@H]1CC=O.
What is the InChIKey of methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate?
The InChIKey is MEKYLTNTAQHJCF-NHKVTVCZSA-N. The full InChI is InChI=1S/C17H26O5/c1-17(2)21-13-14(15(22-17)11-12-18)9-7-5-4-6-8-10-16(19)20-3/h4-5,7,9,12,14-15H,6,8,10-11,13H2,1-3H3/b5-4-,9-7+/t14-,15+/m0/s1.
What are the key properties of methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate?
methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate has a molecular weight of 310.39 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate is sourced from PubChem (CID 10870621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).