methyl (2S)-2-(dimethylamino)hex-5-enoate

C9H17NO2 — CID 58307952

IUPACmethyl (2S)-2-(dimethylamino)hex-5-enoate
SMILESC=CCC[C@@H](C(=O)OC)N(C)C
InChIInChI=1S/C9H17NO2/c1-5-6-7-8(10(2)3)9(11)12-4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1
InChIKeyXVQGWBBUUBQSHS-QMMMGPOBSA-N
MW171.24 g/mol
LogP1.06
Rot. Bonds5

About methyl (2S)-2-(dimethylamino)hex-5-enoate

methyl (2S)-2-(dimethylamino)hex-5-enoate (PubChem CID 58307952) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl (2S)-2-(dimethylamino)hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dimethylamino)hex-5-enoate
PubChem CID58307952
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl (2S)-2-(dimethylamino)hex-5-enoate
SMILESC=CCC[C@@H](C(=O)OC)N(C)C
InChIInChI=1S/C9H17NO2/c1-5-6-7-8(10(2)3)9(11)12-4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1
InChIKeyXVQGWBBUUBQSHS-QMMMGPOBSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dimethylamino)hex-5-enoate?
The IUPAC name of methyl (2S)-2-(dimethylamino)hex-5-enoate (CID 58307952) is methyl (2S)-2-(dimethylamino)hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-(dimethylamino)hex-5-enoate?
The canonical SMILES for methyl (2S)-2-(dimethylamino)hex-5-enoate is C=CCC[C@@H](C(=O)OC)N(C)C.
What is the InChIKey of methyl (2S)-2-(dimethylamino)hex-5-enoate?
The InChIKey is XVQGWBBUUBQSHS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-6-7-8(10(2)3)9(11)12-4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(dimethylamino)hex-5-enoate?
methyl (2S)-2-(dimethylamino)hex-5-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 (2S)-2-(dimethylamino)hex-5-enoate is sourced from PubChem (CID 58307952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).