3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate

C14H23NO4 — CID 87558294

IUPAC3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate
SMILESC=C(C)C(=O)NCCCOC(=O)CC(=O)CCCC
InChIInChI=1S/C14H23NO4/c1-4-5-7-12(16)10-13(17)19-9-6-8-15-14(18)11(2)3/h2,4-10H2,1,3H3,(H,15,18)
InChIKeyFKPWTOYAGJMJMD-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.76
Rot. Bonds10

About 3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate

3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate (PubChem CID 87558294) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate.

Molecular Properties

Compound Name3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate
PubChem CID87558294
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate
SMILESC=C(C)C(=O)NCCCOC(=O)CC(=O)CCCC
InChIInChI=1S/C14H23NO4/c1-4-5-7-12(16)10-13(17)19-9-6-8-15-14(18)11(2)3/h2,4-10H2,1,3H3,(H,15,18)
InChIKeyFKPWTOYAGJMJMD-UHFFFAOYSA-N
XLogP1.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-oxodecanoate
CID 101282177
N-icosyl-2-methylprop-2-enamide
CID 22336363
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
3-(2-methylprop-2-enoylamino)propyl 2-hydroxypropanoate
CID 87094013
2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
CID 176871830
ethyl 3-oxoheptanoate
CID 559036
N-butyl-2-methylprop-2-enamide;2-methylbut-2-ene
CID 174789419
2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 88894719
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211
1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
CID 88908253
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate?
The IUPAC name of 3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate (CID 87558294) is 3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate.
What is the SMILES notation for 3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate?
The canonical SMILES for 3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate is C=C(C)C(=O)NCCCOC(=O)CC(=O)CCCC.
What is the InChIKey of 3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate?
The InChIKey is FKPWTOYAGJMJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-5-7-12(16)10-13(17)19-9-6-8-15-14(18)11(2)3/h2,4-10H2,1,3H3,(H,15,18).
What are the key properties of 3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate?
3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate has a molecular weight of 269.34 g/mol, XLogP of 1.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate is sourced from PubChem (CID 87558294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).