[6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate

C19H31NO5 — CID 87747969

IUPAC[6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)N(C)CCCCOC(=O)C(=C)C
InChIInChI=1S/C19H31NO5/c1-15(2)18(22)24-13-9-6-7-11-17(21)20(5)12-8-10-14-25-19(23)16(3)4/h1,3,6-14H2,2,4-5H3
InChIKeySNBRBATYWGBIPY-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.02
Rot. Bonds13

About [6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate

[6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate (PubChem CID 87747969) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is [6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate
PubChem CID87747969
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name[6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)N(C)CCCCOC(=O)C(=C)C
InChIInChI=1S/C19H31NO5/c1-15(2)18(22)24-13-9-6-7-11-17(21)20(5)12-8-10-14-25-19(23)16(3)4/h1,3,6-14H2,2,4-5H3
InChIKeySNBRBATYWGBIPY-UHFFFAOYSA-N
XLogP3.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate?
The IUPAC name of [6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate (CID 87747969) is [6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC(=O)N(C)CCCCOC(=O)C(=C)C.
What is the InChIKey of [6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate?
The InChIKey is SNBRBATYWGBIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5/c1-15(2)18(22)24-13-9-6-7-11-17(21)20(5)12-8-10-14-25-19(23)16(3)4/h1,3,6-14H2,2,4-5H3.
What are the key properties of [6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate?
[6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate has a molecular weight of 353.46 g/mol, XLogP of 3.02, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[methyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-oxohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87747969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).