methyl 4-amino-5-methylhept-2-enoate

C9H17NO2 — CID 123237204

IUPACmethyl 4-amino-5-methylhept-2-enoate
SMILESCCC(C)C(N)C=CC(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-7(2)8(10)5-6-9(11)12-3/h5-8H,4,10H2,1-3H3
InChIKeyIRUZWVQZDUBSQE-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.09
Rot. Bonds4

About methyl 4-amino-5-methylhept-2-enoate

methyl 4-amino-5-methylhept-2-enoate (PubChem CID 123237204) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 4-amino-5-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl 4-amino-5-methylhept-2-enoate
PubChem CID123237204
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 4-amino-5-methylhept-2-enoate
SMILESCCC(C)C(N)C=CC(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-7(2)8(10)5-6-9(11)12-3/h5-8H,4,10H2,1-3H3
InChIKeyIRUZWVQZDUBSQE-UHFFFAOYSA-N
XLogP1.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl 4-bromopent-2-enoate
CID 54128087
methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate
CID 177392649
methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate
CID 71358367
methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
CID 5325248
methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate
CID 100950695
methyl (2E)-4-ethylhepta-2,6-dienoate
CID 12681348
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
methyl 3-(2-aminobutylsulfanyl)prop-2-enoate
CID 79888783
methyl (E,4R)-4-methyldec-2-enoate
CID 24746221

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-methylhept-2-enoate?
The IUPAC name of methyl 4-amino-5-methylhept-2-enoate (CID 123237204) is methyl 4-amino-5-methylhept-2-enoate.
What is the SMILES notation for methyl 4-amino-5-methylhept-2-enoate?
The canonical SMILES for methyl 4-amino-5-methylhept-2-enoate is CCC(C)C(N)C=CC(=O)OC.
What is the InChIKey of methyl 4-amino-5-methylhept-2-enoate?
The InChIKey is IRUZWVQZDUBSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-7(2)8(10)5-6-9(11)12-3/h5-8H,4,10H2,1-3H3.
What are the key properties of methyl 4-amino-5-methylhept-2-enoate?
methyl 4-amino-5-methylhept-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-methylhept-2-enoate is sourced from PubChem (CID 123237204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).