[1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate

C19H33NO3 — CID 102137891

IUPAC[1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate
SMILESC=CCCCCCCCCC(OC(=O)C=C)C(=O)NC(C)(C)C
InChIInChI=1S/C19H33NO3/c1-6-8-9-10-11-12-13-14-15-16(23-17(21)7-2)18(22)20-19(3,4)5/h6-7,16H,1-2,8-15H2,3-5H3,(H,20,22)
InChIKeyJUFFMTCCHBLSTR-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.31
Rot. Bonds12

About [1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate

[1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate (PubChem CID 102137891) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate
PubChem CID102137891
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name[1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate
SMILESC=CCCCCCCCCC(OC(=O)C=C)C(=O)NC(C)(C)C
InChIInChI=1S/C19H33NO3/c1-6-8-9-10-11-12-13-14-15-16(23-17(21)7-2)18(22)20-19(3,4)5/h6-7,16H,1-2,8-15H2,3-5H3,(H,20,22)
InChIKeyJUFFMTCCHBLSTR-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(Tert-butylamino)-1-oxododec-11-en-2-yl] undec-10-enoate
CID 101782958
[1-Oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate
CID 102137892
[1-[[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate
CID 102137894
[1-(Tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate
CID 102530712
[1-(Tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
CID 132518524

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate?
The IUPAC name of [1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate (CID 102137891) is [1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate is C=CCCCCCCCCC(OC(=O)C=C)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate?
The InChIKey is JUFFMTCCHBLSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-6-8-9-10-11-12-13-14-15-16(23-17(21)7-2)18(22)20-19(3,4)5/h6-7,16H,1-2,8-15H2,3-5H3,(H,20,22).
What are the key properties of [1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate?
[1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate has a molecular weight of 323.48 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate is sourced from PubChem (CID 102137891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).