methyl 4-(methyliminomethyl)hexa-2,4-dienoate

C9H13NO2 — CID 123351285

IUPACmethyl 4-(methyliminomethyl)hexa-2,4-dienoate
SMILESCC=C(C=CC(=O)OC)/C=N/C
InChIInChI=1S/C9H13NO2/c1-4-8(7-10-2)5-6-9(11)12-3/h4-7H,1-3H3/b6-5?,8-4?,10-7+
InChIKeyRGCRYPLAGOLGQB-WVNNCQJGSA-N
MW167.21 g/mol
LogP1.36
Rot. Bonds3

About methyl 4-(methyliminomethyl)hexa-2,4-dienoate

methyl 4-(methyliminomethyl)hexa-2,4-dienoate (PubChem CID 123351285) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 4-(methyliminomethyl)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl 4-(methyliminomethyl)hexa-2,4-dienoate
PubChem CID123351285
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 4-(methyliminomethyl)hexa-2,4-dienoate
SMILESCC=C(C=CC(=O)OC)/C=N/C
InChIInChI=1S/C9H13NO2/c1-4-8(7-10-2)5-6-9(11)12-3/h4-7H,1-3H3/b6-5?,8-4?,10-7+
InChIKeyRGCRYPLAGOLGQB-WVNNCQJGSA-N
XLogP1.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 160615105
CID 160615105
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl but-2-enoate;hydrochloride
CID 174681562
methyl 4-bromohexa-2,4-dienoate
CID 71325947
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate
CID 135011954
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 162090264
dimethyl but-2-enedioate;2-ethylbut-2-enoic acid
CID 174801636

Frequently Asked Questions

What is the IUPAC name of methyl 4-(methyliminomethyl)hexa-2,4-dienoate?
The IUPAC name of methyl 4-(methyliminomethyl)hexa-2,4-dienoate (CID 123351285) is methyl 4-(methyliminomethyl)hexa-2,4-dienoate.
What is the SMILES notation for methyl 4-(methyliminomethyl)hexa-2,4-dienoate?
The canonical SMILES for methyl 4-(methyliminomethyl)hexa-2,4-dienoate is CC=C(C=CC(=O)OC)/C=N/C.
What is the InChIKey of methyl 4-(methyliminomethyl)hexa-2,4-dienoate?
The InChIKey is RGCRYPLAGOLGQB-WVNNCQJGSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-8(7-10-2)5-6-9(11)12-3/h4-7H,1-3H3/b6-5?,8-4?,10-7+.
What are the key properties of methyl 4-(methyliminomethyl)hexa-2,4-dienoate?
methyl 4-(methyliminomethyl)hexa-2,4-dienoate has a molecular weight of 167.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methyliminomethyl)hexa-2,4-dienoate is sourced from PubChem (CID 123351285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).