methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate

C9H13NO2 — CID 89095929

IUPACmethyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate
SMILESC=C(C)/C=C\C=C(/N)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-7(2)5-4-6-8(10)9(11)12-3/h4-6H,1,10H2,2-3H3/b5-4-,8-6-
InChIKeyPVQLGMVKMIOMRL-NADLECRISA-N
MW167.21 g/mol
LogP1.13
Rot. Bonds3

About methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate

methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate (PubChem CID 89095929) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate
PubChem CID89095929
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate
SMILESC=C(C)/C=C\C=C(/N)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-7(2)5-4-6-8(10)9(11)12-3/h4-6H,1,10H2,2-3H3/b5-4-,8-6-
InChIKeyPVQLGMVKMIOMRL-NADLECRISA-N
XLogP1.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.13
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 (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate (CID 89095929) is methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate is C=C(C)/C=C\C=C(/N)C(=O)OC.
What is the InChIKey of methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate?
The InChIKey is PVQLGMVKMIOMRL-NADLECRISA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(2)5-4-6-8(10)9(11)12-3/h4-6H,1,10H2,2-3H3/b5-4-,8-6-.
What are the key properties of methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate?
methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate has a molecular weight of 167.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4Z)-2-amino-6-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 89095929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).