methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate

C18H28N2O2 — CID 134567873

IUPACmethyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate
SMILESC/C=C\C(=C/C(=C/CC)C(=O)OC)\C(C/C(C)=C(\C)N)=N\C
InChIInChI=1S/C18H28N2O2/c1-7-9-15(12-16(10-8-2)18(21)22-6)17(20-5)11-13(3)14(4)19/h7,9-10,12H,8,11,19H2,1-6H3/b9-7-,14-13+,15-12+,16-10-,20-17+
InChIKeyBSSHPYBAFZJSOB-CPAUEKRESA-N
MW304.43 g/mol
LogP3.71
Rot. Bonds7

About methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate

methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate (PubChem CID 134567873) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate.

Molecular Properties

Compound Namemethyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate
PubChem CID134567873
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Namemethyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate
SMILESC/C=C\C(=C/C(=C/CC)C(=O)OC)\C(C/C(C)=C(\C)N)=N\C
InChIInChI=1S/C18H28N2O2/c1-7-9-15(12-16(10-8-2)18(21)22-6)17(20-5)11-13(3)14(4)19/h7,9-10,12H,8,11,19H2,1-6H3/b9-7-,14-13+,15-12+,16-10-,20-17+
InChIKeyBSSHPYBAFZJSOB-CPAUEKRESA-N
XLogP3.71
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate?
The IUPAC name of methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate (CID 134567873) is methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate.
What is the SMILES notation for methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate?
The canonical SMILES for methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate is C/C=C\C(=C/C(=C/CC)C(=O)OC)\C(C/C(C)=C(\C)N)=N\C.
What is the InChIKey of methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate?
The InChIKey is BSSHPYBAFZJSOB-CPAUEKRESA-N. The full InChI is InChI=1S/C18H28N2O2/c1-7-9-15(12-16(10-8-2)18(21)22-6)17(20-5)11-13(3)14(4)19/h7,9-10,12H,8,11,19H2,1-6H3/b9-7-,14-13+,15-12+,16-10-,20-17+.
What are the key properties of methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate?
methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate has a molecular weight of 304.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate is sourced from PubChem (CID 134567873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).