[7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate

C14H25NO3 — CID 59532870

IUPAC[7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCCCCC(=O)NC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-13(17)18-11-9-7-6-8-10-12(16)15-14(2,3)4/h5H,1,6-11H2,2-4H3,(H,15,16)
InChIKeyVUOPABVXDDWXFN-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.58
Rot. Bonds8

About [7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate

[7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate (PubChem CID 59532870) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is [7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate.

Molecular Properties

Compound Name[7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate
PubChem CID59532870
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name[7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCCCCC(=O)NC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-13(17)18-11-9-7-6-8-10-12(16)15-14(2,3)4/h5H,1,6-11H2,2-4H3,(H,15,16)
InChIKeyVUOPABVXDDWXFN-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate?
The IUPAC name of [7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate (CID 59532870) is [7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate.
What is the SMILES notation for [7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate?
The canonical SMILES for [7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate is C=CC(=O)OCCCCCCC(=O)NC(C)(C)C.
What is the InChIKey of [7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate?
The InChIKey is VUOPABVXDDWXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-13(17)18-11-9-7-6-8-10-12(16)15-14(2,3)4/h5H,1,6-11H2,2-4H3,(H,15,16).
What are the key properties of [7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate?
[7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate has a molecular weight of 255.36 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(tert-butylamino)-7-oxoheptyl] prop-2-enoate is sourced from PubChem (CID 59532870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).