methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate

C15H21NO2 — CID 144940142

IUPACmethyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate
SMILESC=C/C(NC)=C(C(=C)C)\C(=C/C(=C)C)C(=O)OC
InChIInChI=1S/C15H21NO2/c1-8-13(16-6)14(11(4)5)12(9-10(2)3)15(17)18-7/h8-9,16H,1-2,4H2,3,5-7H3/b12-9+,14-13+
InChIKeyVDWDVFFAKSRVKD-KAQIVPQOSA-N
MW247.34 g/mol
LogP2.90
Rot. Bonds6

About methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate

methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate (PubChem CID 144940142) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate
PubChem CID144940142
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate
SMILESC=C/C(NC)=C(C(=C)C)\C(=C/C(=C)C)C(=O)OC
InChIInChI=1S/C15H21NO2/c1-8-13(16-6)14(11(4)5)12(9-10(2)3)15(17)18-7/h8-9,16H,1-2,4H2,3,5-7H3/b12-9+,14-13+
InChIKeyVDWDVFFAKSRVKD-KAQIVPQOSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate?
The IUPAC name of methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate (CID 144940142) is methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate?
The canonical SMILES for methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate is C=C/C(NC)=C(C(=C)C)\C(=C/C(=C)C)C(=O)OC.
What is the InChIKey of methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate?
The InChIKey is VDWDVFFAKSRVKD-KAQIVPQOSA-N. The full InChI is InChI=1S/C15H21NO2/c1-8-13(16-6)14(11(4)5)12(9-10(2)3)15(17)18-7/h8-9,16H,1-2,4H2,3,5-7H3/b12-9+,14-13+.
What are the key properties of methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate?
methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate has a molecular weight of 247.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E)-4-(methylamino)-2-(2-methylprop-2-enylidene)-3-prop-1-en-2-ylhexa-3,5-dienoate is sourced from PubChem (CID 144940142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).