[7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate

C13H23NO3 — CID 87413355

IUPAC[7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCC(=O)NCC
InChIInChI=1S/C13H23NO3/c1-4-14-12(15)9-7-5-6-8-10-17-13(16)11(2)3/h2,4-10H2,1,3H3,(H,14,15)
InChIKeyUMEKXFDUVIMSKF-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.19
Rot. Bonds9

About [7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate

[7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate (PubChem CID 87413355) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is [7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate
PubChem CID87413355
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name[7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCC(=O)NCC
InChIInChI=1S/C13H23NO3/c1-4-14-12(15)9-7-5-6-8-10-17-13(16)11(2)3/h2,4-10H2,1,3H3,(H,14,15)
InChIKeyUMEKXFDUVIMSKF-UHFFFAOYSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
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

(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
CID 87973462
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-(5-aminopentanoylamino)propyl 2-methylprop-2-enoate
CID 118143712
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054

Frequently Asked Questions

What is the IUPAC name of [7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate?
The IUPAC name of [7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate (CID 87413355) is [7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCC(=O)NCC.
What is the InChIKey of [7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate?
The InChIKey is UMEKXFDUVIMSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-14-12(15)9-7-5-6-8-10-17-13(16)11(2)3/h2,4-10H2,1,3H3,(H,14,15).
What are the key properties of [7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate?
[7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate has a molecular weight of 241.33 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87413355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).