methyl 7-amino-2-methylhept-2-enoate

C9H17NO2 — CID 86161223

IUPACmethyl 7-amino-2-methylhept-2-enoate
SMILESCOC(=O)C(C)=CCCCCN
InChIInChI=1S/C9H17NO2/c1-8(9(11)12-2)6-4-3-5-7-10/h6H,3-5,7,10H2,1-2H3
InChIKeyKKTUGILYKGYECA-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds5

About methyl 7-amino-2-methylhept-2-enoate

methyl 7-amino-2-methylhept-2-enoate (PubChem CID 86161223) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 7-amino-2-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl 7-amino-2-methylhept-2-enoate
PubChem CID86161223
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 7-amino-2-methylhept-2-enoate
SMILESCOC(=O)C(C)=CCCCCN
InChIInChI=1S/C9H17NO2/c1-8(9(11)12-2)6-4-3-5-7-10/h6H,3-5,7,10H2,1-2H3
InChIKeyKKTUGILYKGYECA-UHFFFAOYSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-amino-2-methylhept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-2-methylhept-2-enoate?
The IUPAC name of methyl 7-amino-2-methylhept-2-enoate (CID 86161223) is methyl 7-amino-2-methylhept-2-enoate.
What is the SMILES notation for methyl 7-amino-2-methylhept-2-enoate?
The canonical SMILES for methyl 7-amino-2-methylhept-2-enoate is COC(=O)C(C)=CCCCCN.
What is the InChIKey of methyl 7-amino-2-methylhept-2-enoate?
The InChIKey is KKTUGILYKGYECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(9(11)12-2)6-4-3-5-7-10/h6H,3-5,7,10H2,1-2H3.
What are the key properties of methyl 7-amino-2-methylhept-2-enoate?
methyl 7-amino-2-methylhept-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-2-methylhept-2-enoate is sourced from PubChem (CID 86161223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).