methyl 4-formyl-2-methylpenta-2,4-dienoate

C8H10O3 — CID 123410073

IUPACmethyl 4-formyl-2-methylpenta-2,4-dienoate
SMILESC=C(C=O)C=C(C)C(=O)OC
InChIInChI=1S/C8H10O3/c1-6(5-9)4-7(2)8(10)11-3/h4-5H,1H2,2-3H3
InChIKeyFTJNCTJUZTXKDF-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.86
Rot. Bonds3

About methyl 4-formyl-2-methylpenta-2,4-dienoate

methyl 4-formyl-2-methylpenta-2,4-dienoate (PubChem CID 123410073) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 4-formyl-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 4-formyl-2-methylpenta-2,4-dienoate
PubChem CID123410073
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 4-formyl-2-methylpenta-2,4-dienoate
SMILESC=C(C=O)C=C(C)C(=O)OC
InChIInChI=1S/C8H10O3/c1-6(5-9)4-7(2)8(10)11-3/h4-5H,1H2,2-3H3
InChIKeyFTJNCTJUZTXKDF-UHFFFAOYSA-N
XLogP0.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-methyl-2-methylidenepent-3-enal
CID 118287725
dimethyl 2-methylbut-2-enedioate
CID 12045
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
acetic acid;methyl 2-methyl-4-oxopent-2-enoate
CID 174282398
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal
CID 142588192
methyl (E)-3-(1-methoxyprop-2-enylideneamino)-2-methylprop-2-enoate
CID 166894690
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159558073

Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-2-methylpenta-2,4-dienoate?
The IUPAC name of methyl 4-formyl-2-methylpenta-2,4-dienoate (CID 123410073) is methyl 4-formyl-2-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl 4-formyl-2-methylpenta-2,4-dienoate?
The canonical SMILES for methyl 4-formyl-2-methylpenta-2,4-dienoate is C=C(C=O)C=C(C)C(=O)OC.
What is the InChIKey of methyl 4-formyl-2-methylpenta-2,4-dienoate?
The InChIKey is FTJNCTJUZTXKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-6(5-9)4-7(2)8(10)11-3/h4-5H,1H2,2-3H3.
What are the key properties of methyl 4-formyl-2-methylpenta-2,4-dienoate?
methyl 4-formyl-2-methylpenta-2,4-dienoate has a molecular weight of 154.16 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 123410073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).