methyl 6-(dimethylamino)hex-2-enoate

C9H17NO2 — CID 58965252

IUPACmethyl 6-(dimethylamino)hex-2-enoate
SMILESCOC(=O)C=CCCCN(C)C
InChIInChI=1S/C9H17NO2/c1-10(2)8-6-4-5-7-9(11)12-3/h5,7H,4,6,8H2,1-3H3
InChIKeyYUTCRWUGRYZMOG-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.06
Rot. Bonds5

About methyl 6-(dimethylamino)hex-2-enoate

methyl 6-(dimethylamino)hex-2-enoate (PubChem CID 58965252) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 6-(dimethylamino)hex-2-enoate.

Molecular Properties

Compound Namemethyl 6-(dimethylamino)hex-2-enoate
PubChem CID58965252
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 6-(dimethylamino)hex-2-enoate
SMILESCOC(=O)C=CCCCN(C)C
InChIInChI=1S/C9H17NO2/c1-10(2)8-6-4-5-7-9(11)12-3/h5,7H,4,6,8H2,1-3H3
InChIKeyYUTCRWUGRYZMOG-UHFFFAOYSA-N
XLogP1.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(dimethylamino)hex-2-enoate?
The IUPAC name of methyl 6-(dimethylamino)hex-2-enoate (CID 58965252) is methyl 6-(dimethylamino)hex-2-enoate.
What is the SMILES notation for methyl 6-(dimethylamino)hex-2-enoate?
The canonical SMILES for methyl 6-(dimethylamino)hex-2-enoate is COC(=O)C=CCCCN(C)C.
What is the InChIKey of methyl 6-(dimethylamino)hex-2-enoate?
The InChIKey is YUTCRWUGRYZMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-10(2)8-6-4-5-7-9(11)12-3/h5,7H,4,6,8H2,1-3H3.
What are the key properties of methyl 6-(dimethylamino)hex-2-enoate?
methyl 6-(dimethylamino)hex-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(dimethylamino)hex-2-enoate is sourced from PubChem (CID 58965252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).