[4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate

C14H23NO3 — CID 101442826

IUPAC[4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)NC(COC(=O)C(=C)C)CC(C)C
InChIInChI=1S/C14H23NO3/c1-9(2)7-12(15-13(16)10(3)4)8-18-14(17)11(5)6/h9,12H,3,5,7-8H2,1-2,4,6H3,(H,15,16)
InChIKeyWUQVXGFOFCZULN-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.21
Rot. Bonds7

About [4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate

[4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate (PubChem CID 101442826) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is [4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate
PubChem CID101442826
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name[4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)NC(COC(=O)C(=C)C)CC(C)C
InChIInChI=1S/C14H23NO3/c1-9(2)7-12(15-13(16)10(3)4)8-18-14(17)11(5)6/h9,12H,3,5,7-8H2,1-2,4,6H3,(H,15,16)
InChIKeyWUQVXGFOFCZULN-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate?
The IUPAC name of [4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate (CID 101442826) is [4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)NC(COC(=O)C(=C)C)CC(C)C.
What is the InChIKey of [4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate?
The InChIKey is WUQVXGFOFCZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(2)7-12(15-13(16)10(3)4)8-18-14(17)11(5)6/h9,12H,3,5,7-8H2,1-2,4,6H3,(H,15,16).
What are the key properties of [4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate?
[4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(2-methylprop-2-enoylamino)pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 101442826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).