2-(2-methylicosa-2,6-dienoylamino)ethyl acetate

C25H45NO3 — CID 85147384

IUPAC2-(2-methylicosa-2,6-dienoylamino)ethyl acetate
SMILESCCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCOC(C)=O
InChIInChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)
InChIKeyQXKJTHBWYQHGEY-UHFFFAOYSA-N
MW407.64 g/mol
LogP6.65
Rot. Bonds19

About 2-(2-methylicosa-2,6-dienoylamino)ethyl acetate

2-(2-methylicosa-2,6-dienoylamino)ethyl acetate (PubChem CID 85147384) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is 2-(2-methylicosa-2,6-dienoylamino)ethyl acetate.

Molecular Properties

Compound Name2-(2-methylicosa-2,6-dienoylamino)ethyl acetate
PubChem CID85147384
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Name2-(2-methylicosa-2,6-dienoylamino)ethyl acetate
SMILESCCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCOC(C)=O
InChIInChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)
InChIKeyQXKJTHBWYQHGEY-UHFFFAOYSA-N
XLogP6.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 56.65
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

Semiplenamide A
CID 10384247
Semiplenamide B
CID 10454085
Semiplenamide D
CID 11316191
Semiplenamide E
CID 11463588
Serinolamide D
CID 139589823
N-(2-hydroxyethyl)-2-methylicosa-2,6-dienamide
CID 85128014
propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate
CID 21297957
prop-2-enyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate
CID 21297974
ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate
CID 21298023
2-[[(E)-2-methylicos-2-enoyl]amino]propyl acetate
CID 21589499
2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl acetate
CID 21589500
Ethyl 2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)acetate
CID 54010849

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylicosa-2,6-dienoylamino)ethyl acetate?
The IUPAC name of 2-(2-methylicosa-2,6-dienoylamino)ethyl acetate (CID 85147384) is 2-(2-methylicosa-2,6-dienoylamino)ethyl acetate.
What is the SMILES notation for 2-(2-methylicosa-2,6-dienoylamino)ethyl acetate?
The canonical SMILES for 2-(2-methylicosa-2,6-dienoylamino)ethyl acetate is CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCOC(C)=O.
What is the InChIKey of 2-(2-methylicosa-2,6-dienoylamino)ethyl acetate?
The InChIKey is QXKJTHBWYQHGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28).
What are the key properties of 2-(2-methylicosa-2,6-dienoylamino)ethyl acetate?
2-(2-methylicosa-2,6-dienoylamino)ethyl acetate has a molecular weight of 407.64 g/mol, XLogP of 6.65, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylicosa-2,6-dienoylamino)ethyl acetate is sourced from PubChem (CID 85147384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).