methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate

C8H10O4 — CID 177478152

IUPACmethyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate
SMILESCOC(=O)C(=O)/C(C)=C/C=C\O
InChIInChI=1S/C8H10O4/c1-6(4-3-5-9)7(10)8(11)12-2/h3-5,9H,1-2H3/b5-3-,6-4+
InChIKeyIXFJKNIWOQTCNX-CIIODKQPSA-N
MW170.16 g/mol
LogP0.75
Rot. Bonds3

About methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate

methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate (PubChem CID 177478152) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate
PubChem CID177478152
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate
SMILESCOC(=O)C(=O)/C(C)=C/C=C\O
InChIInChI=1S/C8H10O4/c1-6(4-3-5-9)7(10)8(11)12-2/h3-5,9H,1-2H3/b5-3-,6-4+
InChIKeyIXFJKNIWOQTCNX-CIIODKQPSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
CID 11051871
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
dimethyl 2-methylbut-2-enedioate
CID 12045
ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate
CID 142523941
6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
CID 72725941
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
dimethyl oxalate
CID 11120
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 174385206
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736

Frequently Asked Questions

What is the IUPAC name of methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate?
The IUPAC name of methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate (CID 177478152) is methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate.
What is the SMILES notation for methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate?
The canonical SMILES for methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate is COC(=O)C(=O)/C(C)=C/C=C\O.
What is the InChIKey of methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate?
The InChIKey is IXFJKNIWOQTCNX-CIIODKQPSA-N. The full InChI is InChI=1S/C8H10O4/c1-6(4-3-5-9)7(10)8(11)12-2/h3-5,9H,1-2H3/b5-3-,6-4+.
What are the key properties of methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate?
methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate has a molecular weight of 170.16 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate is sourced from PubChem (CID 177478152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).