methyl 6-amino-2,3-dimethylhex-2-enoate

C9H17NO2 — CID 57195661

IUPACmethyl 6-amino-2,3-dimethylhex-2-enoate
SMILESCOC(=O)C(C)=C(C)CCCN
InChIInChI=1S/C9H17NO2/c1-7(5-4-6-10)8(2)9(11)12-3/h4-6,10H2,1-3H3
InChIKeyKLRNPPYPKPKBKD-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds4

About methyl 6-amino-2,3-dimethylhex-2-enoate

methyl 6-amino-2,3-dimethylhex-2-enoate (PubChem CID 57195661) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 6-amino-2,3-dimethylhex-2-enoate.

Molecular Properties

Compound Namemethyl 6-amino-2,3-dimethylhex-2-enoate
PubChem CID57195661
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 6-amino-2,3-dimethylhex-2-enoate
SMILESCOC(=O)C(C)=C(C)CCCN
InChIInChI=1S/C9H17NO2/c1-7(5-4-6-10)8(2)9(11)12-3/h4-6,10H2,1-3H3
InChIKeyKLRNPPYPKPKBKD-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
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 (E)-2,3-dimethylhept-2-enoate
CID 15174019
methyl 2,3-dimethyltetradec-2-enoate
CID 175495328
azane;methyl 2,3-dimethylhenicos-2-enoate
CID 174823246
6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
CID 173131001
methyl 5-amino-2-oxopentanoate;hydrochloride
CID 140983642
6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
CID 90784103
methyl 4-aminobutanoate;dihydrochloride
CID 170991800
methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate
CID 57005806
azane;methyl 2,3-dimethylpent-2-enoate;hydrochloride
CID 174493764
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
N-methoxy-2,3-dimethylhept-2-enamide
CID 174832986
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2,3-dimethylhex-2-enoate?
The IUPAC name of methyl 6-amino-2,3-dimethylhex-2-enoate (CID 57195661) is methyl 6-amino-2,3-dimethylhex-2-enoate.
What is the SMILES notation for methyl 6-amino-2,3-dimethylhex-2-enoate?
The canonical SMILES for methyl 6-amino-2,3-dimethylhex-2-enoate is COC(=O)C(C)=C(C)CCCN.
What is the InChIKey of methyl 6-amino-2,3-dimethylhex-2-enoate?
The InChIKey is KLRNPPYPKPKBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(5-4-6-10)8(2)9(11)12-3/h4-6,10H2,1-3H3.
What are the key properties of methyl 6-amino-2,3-dimethylhex-2-enoate?
methyl 6-amino-2,3-dimethylhex-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2,3-dimethylhex-2-enoate is sourced from PubChem (CID 57195661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).