ethyl (2S)-2,6-bis(dimethylamino)hexanoate

C12H26N2O2 — CID 22213734

IUPACethyl (2S)-2,6-bis(dimethylamino)hexanoate
SMILESCCOC(=O)[C@H](CCCCN(C)C)N(C)C
InChIInChI=1S/C12H26N2O2/c1-6-16-12(15)11(14(4)5)9-7-8-10-13(2)3/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyHJLOGROPFCZSFS-NSHDSACASA-N
MW230.35 g/mol
LogP1.21
Rot. Bonds8

About ethyl (2S)-2,6-bis(dimethylamino)hexanoate

ethyl (2S)-2,6-bis(dimethylamino)hexanoate (PubChem CID 22213734) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is ethyl (2S)-2,6-bis(dimethylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S)-2,6-bis(dimethylamino)hexanoate
PubChem CID22213734
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Nameethyl (2S)-2,6-bis(dimethylamino)hexanoate
SMILESCCOC(=O)[C@H](CCCCN(C)C)N(C)C
InChIInChI=1S/C12H26N2O2/c1-6-16-12(15)11(14(4)5)9-7-8-10-13(2)3/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyHJLOGROPFCZSFS-NSHDSACASA-N
XLogP1.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
ethyl 2-amino-5-(dimethylamino)pentanoate
CID 114525469
ethyl 2-[3-(dimethylamino)propyl-ethylamino]butanoate
CID 102994723
ethyl 2-acetyl-5-(dimethylamino)pentanoate
CID 123843751
ethyl 7-(dimethylamino)heptanoate
CID 170069476
methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949
2-(dimethylamino)tetracosanoic acid
CID 19101458
2-amino-6-(dimethylamino)-N-methyl-N-propylhexanamide;ethane
CID 145098221
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
dodecyl 2-(didodecylamino)dodecanoate
CID 171780417
2-(dimethylamino)hexadecanoic acid;methoxymethane
CID 175149537
diethyl 2,3-bis(dimethylamino)butanedioate
CID 13493507

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,6-bis(dimethylamino)hexanoate?
The IUPAC name of ethyl (2S)-2,6-bis(dimethylamino)hexanoate (CID 22213734) is ethyl (2S)-2,6-bis(dimethylamino)hexanoate.
What is the SMILES notation for ethyl (2S)-2,6-bis(dimethylamino)hexanoate?
The canonical SMILES for ethyl (2S)-2,6-bis(dimethylamino)hexanoate is CCOC(=O)[C@H](CCCCN(C)C)N(C)C.
What is the InChIKey of ethyl (2S)-2,6-bis(dimethylamino)hexanoate?
The InChIKey is HJLOGROPFCZSFS-NSHDSACASA-N. The full InChI is InChI=1S/C12H26N2O2/c1-6-16-12(15)11(14(4)5)9-7-8-10-13(2)3/h11H,6-10H2,1-5H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2,6-bis(dimethylamino)hexanoate?
ethyl (2S)-2,6-bis(dimethylamino)hexanoate has a molecular weight of 230.35 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,6-bis(dimethylamino)hexanoate is sourced from PubChem (CID 22213734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).