6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate

C17H29NO4 — CID 87758668

IUPAC6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN(CCCC)C(=O)C(C)=O
InChIInChI=1S/C17H29NO4/c1-5-6-11-18(16(20)15(4)19)12-9-7-8-10-13-22-17(21)14(2)3/h2,5-13H2,1,3-4H3
InChIKeyPBCIEPDOGFWBET-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.88
Rot. Bonds12

About 6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate

6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate (PubChem CID 87758668) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate
PubChem CID87758668
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN(CCCC)C(=O)C(C)=O
InChIInChI=1S/C17H29NO4/c1-5-6-11-18(16(20)15(4)19)12-9-7-8-10-13-22-17(21)14(2)3/h2,5-13H2,1,3-4H3
InChIKeyPBCIEPDOGFWBET-UHFFFAOYSA-N
XLogP2.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate (CID 87758668) is 6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCN(CCCC)C(=O)C(C)=O.
What is the InChIKey of 6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate?
The InChIKey is PBCIEPDOGFWBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-5-6-11-18(16(20)15(4)19)12-9-7-8-10-13-22-17(21)14(2)3/h2,5-13H2,1,3-4H3.
What are the key properties of 6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate?
6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate has a molecular weight of 311.42 g/mol, XLogP of 2.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(2-oxopropanoyl)amino]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 87758668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).