2-(dimethylamino)octyl prop-2-enoate

C13H25NO2 — CID 86745027

IUPAC2-(dimethylamino)octyl prop-2-enoate
SMILESC=CC(=O)OCC(CCCCCC)N(C)C
InChIInChI=1S/C13H25NO2/c1-5-7-8-9-10-12(14(3)4)11-16-13(15)6-2/h6,12H,2,5,7-11H2,1,3-4H3
InChIKeyXQQSOXBPKBJRNU-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.62
Rot. Bonds9

About 2-(dimethylamino)octyl prop-2-enoate

2-(dimethylamino)octyl prop-2-enoate (PubChem CID 86745027) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(dimethylamino)octyl prop-2-enoate.

Molecular Properties

Compound Name2-(dimethylamino)octyl prop-2-enoate
PubChem CID86745027
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(dimethylamino)octyl prop-2-enoate
SMILESC=CC(=O)OCC(CCCCCC)N(C)C
InChIInChI=1S/C13H25NO2/c1-5-7-8-9-10-12(14(3)4)11-16-13(15)6-2/h6,12H,2,5,7-11H2,1,3-4H3
InChIKeyXQQSOXBPKBJRNU-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.62
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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Related Compounds

2-octyldecyl prop-2-enoate
CID 71353023
2-butyldodecyl prop-2-enoate
CID 141303705
2-(dimethylamino)pentadecyl tetradecanoate
CID 57435958
2-cyanooctyl prop-2-enoate
CID 155665658
3-(dibutylamino)hexadecyl prop-2-enoate
CID 141288057
6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
1-(dimethylamino)decyl prop-2-enoate
CID 88815695
2-(prop-2-enoxymethyl)octadecyl prop-2-enoate
CID 171774458
2-(1,1-dimethoxyethyl)decyl prop-2-enoate
CID 150928265
3-hydroxyheptadecyl prop-2-enoate
CID 89438234

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)octyl prop-2-enoate?
The IUPAC name of 2-(dimethylamino)octyl prop-2-enoate (CID 86745027) is 2-(dimethylamino)octyl prop-2-enoate.
What is the SMILES notation for 2-(dimethylamino)octyl prop-2-enoate?
The canonical SMILES for 2-(dimethylamino)octyl prop-2-enoate is C=CC(=O)OCC(CCCCCC)N(C)C.
What is the InChIKey of 2-(dimethylamino)octyl prop-2-enoate?
The InChIKey is XQQSOXBPKBJRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-7-8-9-10-12(14(3)4)11-16-13(15)6-2/h6,12H,2,5,7-11H2,1,3-4H3.
What are the key properties of 2-(dimethylamino)octyl prop-2-enoate?
2-(dimethylamino)octyl prop-2-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)octyl prop-2-enoate is sourced from PubChem (CID 86745027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).