methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate

C10H14O4 — CID 134866453

IUPACmethyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C\[C@@H](C=O)OC
InChIInChI=1S/C10H14O4/c1-8(10(12)14-3)5-4-6-9(7-11)13-2/h4-7,9H,1-3H3/b6-4-,8-5+/t9-/m0/s1
InChIKeyFVMAPYCYIFRXOT-WFZRNIEOSA-N
MW198.22 g/mol
LogP0.88
Rot. Bonds5

About methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate

methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate (PubChem CID 134866453) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate
PubChem CID134866453
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C\[C@@H](C=O)OC
InChIInChI=1S/C10H14O4/c1-8(10(12)14-3)5-4-6-9(7-11)13-2/h4-7,9H,1-3H3/b6-4-,8-5+/t9-/m0/s1
InChIKeyFVMAPYCYIFRXOT-WFZRNIEOSA-N
XLogP0.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate with MolForge

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Related Compounds

Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate
CID 11046403
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
CID 102353211
Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate
CID 15407095
methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
CID 162966475
methyl (2Z,4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
CID 163195531
ethyl-(2E,4E,6E)-3,7-dimethyl-8-oxo-octatrienoate
CID 12875232
ethyl (2E,4E)-3-methyl-6-oxohexa-2,4-dienoate
CID 12931883
methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate
CID 10559713
5-Formyl-3-methyl-2,4-pentadienyl acetate
CID 53689234
Ethyl 5-formyl-3-methyl-2,4-pentadienoate
CID 54439227
3h-Vanilline
CID 57518762
Ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate
CID 53423897

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate (CID 134866453) is methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate is COC(=O)/C(C)=C/C=C\[C@@H](C=O)OC.
What is the InChIKey of methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate?
The InChIKey is FVMAPYCYIFRXOT-WFZRNIEOSA-N. The full InChI is InChI=1S/C10H14O4/c1-8(10(12)14-3)5-4-6-9(7-11)13-2/h4-7,9H,1-3H3/b6-4-,8-5+/t9-/m0/s1.
What are the key properties of methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate?
methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate has a molecular weight of 198.22 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate is sourced from PubChem (CID 134866453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).