tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate

C15H29NO3 — CID 123658623

IUPACtert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate
SMILESCCC(O)CN(C)CCC=CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-6-13(17)12-16(5)11-9-7-8-10-14(18)19-15(2,3)4/h7-8,13,17H,6,9-12H2,1-5H3
InChIKeyBJRVNXNSHHALIJ-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.37
Rot. Bonds8

About tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate

tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate (PubChem CID 123658623) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate.

Molecular Properties

Compound Nametert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate
PubChem CID123658623
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate
SMILESCCC(O)CN(C)CCC=CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-6-13(17)12-16(5)11-9-7-8-10-14(18)19-15(2,3)4/h7-8,13,17H,6,9-12H2,1-5H3
InChIKeyBJRVNXNSHHALIJ-UHFFFAOYSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate?
The IUPAC name of tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate (CID 123658623) is tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate.
What is the SMILES notation for tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate?
The canonical SMILES for tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate is CCC(O)CN(C)CCC=CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate?
The InChIKey is BJRVNXNSHHALIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-6-13(17)12-16(5)11-9-7-8-10-14(18)19-15(2,3)4/h7-8,13,17H,6,9-12H2,1-5H3.
What are the key properties of tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate?
tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate has a molecular weight of 271.40 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate is sourced from PubChem (CID 123658623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).