[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate

C21H35NO5 — CID 102137894

IUPAC[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate
SMILESC=CCCCCCCCCC(OC(=O)C=C)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO5/c1-6-8-9-10-11-12-13-14-15-17(26-18(23)7-2)20(25)22-16-19(24)27-21(3,4)5/h6-7,17H,1-2,8-16H2,3-5H3,(H,22,25)
InChIKeyZCXZCQVERGQZOT-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.85
Rot. Bonds14

About [1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate

[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate (PubChem CID 102137894) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is [1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate
PubChem CID102137894
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Name[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate
SMILESC=CCCCCCCCCC(OC(=O)C=C)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO5/c1-6-8-9-10-11-12-13-14-15-17(26-18(23)7-2)20(25)22-16-19(24)27-21(3,4)5/h6-7,17H,1-2,8-16H2,3-5H3,(H,22,25)
InChIKeyZCXZCQVERGQZOT-UHFFFAOYSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate?
The IUPAC name of [1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate (CID 102137894) is [1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate.
What is the SMILES notation for [1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate?
The canonical SMILES for [1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate is C=CCCCCCCCCC(OC(=O)C=C)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of [1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate?
The InChIKey is ZCXZCQVERGQZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5/c1-6-8-9-10-11-12-13-14-15-17(26-18(23)7-2)20(25)22-16-19(24)27-21(3,4)5/h6-7,17H,1-2,8-16H2,3-5H3,(H,22,25).
What are the key properties of [1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate?
[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate has a molecular weight of 381.51 g/mol, XLogP of 3.85, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate is sourced from PubChem (CID 102137894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).