methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate

C11H15NO2 — CID 123513977

IUPACmethyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate
SMILESC=NC=CC=C(C)C(C)=CC(=O)OC
InChIInChI=1S/C11H15NO2/c1-9(6-5-7-12-3)10(2)8-11(13)14-4/h5-8H,3H2,1-2,4H3
InChIKeyMROJLHDEHJLAKK-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.27
Rot. Bonds4

About methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate

methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate (PubChem CID 123513977) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate
PubChem CID123513977
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate
SMILESC=NC=CC=C(C)C(C)=CC(=O)OC
InChIInChI=1S/C11H15NO2/c1-9(6-5-7-12-3)10(2)8-11(13)14-4/h5-8H,3H2,1-2,4H3
InChIKeyMROJLHDEHJLAKK-UHFFFAOYSA-N
XLogP2.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.27
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

Acetic acid, (1-methyl-4(1H)-pyridinylidene)-, methyl ester
CID 142398
ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate
CID 129182679
Methyl 2-methoxy-3H-azepine-5-carboxylate
CID 13225920
methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate
CID 170172085
methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate
CID 87212401
Methyl 2-[(methylideneamino)methylidene]pent-3-enoate
CID 123258767
Methyl 4-(methyliminomethyl)hexa-2,4-dienoate
CID 123351285
Methyl 2-[1-(methylideneamino)ethylidene]pent-3-enoate
CID 123680314
methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate
CID 129269258
methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate
CID 130388429
ethyl (Z,2E)-2-[(methylideneamino)methylidene]pent-3-enoate
CID 142994191
ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate
CID 143166070

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate?
The IUPAC name of methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate (CID 123513977) is methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate.
What is the SMILES notation for methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate?
The canonical SMILES for methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate is C=NC=CC=C(C)C(C)=CC(=O)OC.
What is the InChIKey of methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate?
The InChIKey is MROJLHDEHJLAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-9(6-5-7-12-3)10(2)8-11(13)14-4/h5-8H,3H2,1-2,4H3.
What are the key properties of methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate?
methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate has a molecular weight of 193.25 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate is sourced from PubChem (CID 123513977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).