methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate

C12H14O6 — CID 123451269

IUPACmethyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate
SMILESCOC(=O)/C=C\C/C(C=O)=C(/OC(C)=O)C(C)=O
InChIInChI=1S/C12H14O6/c1-8(14)12(18-9(2)15)10(7-13)5-4-6-11(16)17-3/h4,6-7H,5H2,1-3H3/b6-4-,12-10-
InChIKeyCTSRQLIVRPSINB-OHPMOLHNSA-N
MW254.24 g/mol
LogP0.71
Rot. Bonds6

About methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate

methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate (PubChem CID 123451269) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate
PubChem CID123451269
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namemethyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate
SMILESCOC(=O)/C=C\C/C(C=O)=C(/OC(C)=O)C(C)=O
InChIInChI=1S/C12H14O6/c1-8(14)12(18-9(2)15)10(7-13)5-4-6-11(16)17-3/h4,6-7H,5H2,1-3H3/b6-4-,12-10-
InChIKeyCTSRQLIVRPSINB-OHPMOLHNSA-N
XLogP0.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate with MolForge

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Related Compounds

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CID 14545000
2-Methyl-4-oxo-4H-pyran-3-yl 2-methyl-pent-2-en-1-oate
CID 16206045
Maltol-2-methyl-2-pentenoate, (Z)-
CID 93484455
ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate
CID 11506756
Methyl 2-butoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 15369532
Acetyl acetylethyl methacrylate
CID 129887102
methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate
CID 146018831
Crotonaldehyde.ethyl sorbate.(e,e)-2,4-hexadienal
CID 155804029
Diethyl 2-methyl-4-oxopent-2-enedioate
CID 171390664
2-Methyl-4-oxo-4H-pyran-3-yl 3-methyl-2-butenoate
CID 16205864
2-methyl-4-oxo-4H-pyran-3-yl 2-methylpent-2-enoate
CID 53424699
Ethyl 3,5-dimethyl-4-oxo-4H-pyran-2-carboxylate
CID 10921452

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate?
The IUPAC name of methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate (CID 123451269) is methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate.
What is the SMILES notation for methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate?
The canonical SMILES for methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate is COC(=O)/C=C\C/C(C=O)=C(/OC(C)=O)C(C)=O.
What is the InChIKey of methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate?
The InChIKey is CTSRQLIVRPSINB-OHPMOLHNSA-N. The full InChI is InChI=1S/C12H14O6/c1-8(14)12(18-9(2)15)10(7-13)5-4-6-11(16)17-3/h4,6-7H,5H2,1-3H3/b6-4-,12-10-.
What are the key properties of methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate?
methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate has a molecular weight of 254.24 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5Z)-6-acetyloxy-5-formyl-7-oxoocta-2,5-dienoate is sourced from PubChem (CID 123451269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).