[1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate

C15H27NO3 — CID 102530712

IUPAC[1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCCCCC)C(=O)NC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-6-8-9-10-11-12(19-13(17)7-2)14(18)16-15(3,4)5/h7,12H,2,6,8-11H2,1,3-5H3,(H,16,18)
InChIKeyMAKAKAIXAPWJRD-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.97
Rot. Bonds8

About [1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate

[1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate (PubChem CID 102530712) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate
PubChem CID102530712
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name[1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCCCCC)C(=O)NC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-6-8-9-10-11-12(19-13(17)7-2)14(18)16-15(3,4)5/h7,12H,2,6,8-11H2,1,3-5H3,(H,16,18)
InChIKeyMAKAKAIXAPWJRD-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.97
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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Related Compounds

N-tert-butyl-3-cyclopentyl-2-prop-2-enoxypropanamide
CID 20790198
[7-(Tert-butylamino)-7-oxoheptyl] prop-2-enoate
CID 59532870
N-acetyl-2-prop-2-enoxydecanamide
CID 140421547
(1-Amino-1-oxooctan-2-yl) prop-2-enoate
CID 141201147
[1-(Tert-butylamino)-1-oxododec-11-en-2-yl] undec-10-enoate
CID 101782958
[1-(Tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate
CID 102137891

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate?
The IUPAC name of [1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate (CID 102530712) is [1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate is C=CC(=O)OC(CCCCCC)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate?
The InChIKey is MAKAKAIXAPWJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-6-8-9-10-11-12(19-13(17)7-2)14(18)16-15(3,4)5/h7,12H,2,6,8-11H2,1,3-5H3,(H,16,18).
What are the key properties of [1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate?
[1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate has a molecular weight of 269.38 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate is sourced from PubChem (CID 102530712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).