[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate

C21H36N2O4 — CID 145149644

IUPAC[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate
SMILESC/C=C(\C)CC(C)CC/C=C(\C)C(=O)OCC(=O)NC(C)C(=O)N(C)CC
InChIInChI=1S/C21H36N2O4/c1-8-15(3)13-16(4)11-10-12-17(5)21(26)27-14-19(24)22-18(6)20(25)23(7)9-2/h8,12,16,18H,9-11,13-14H2,1-7H3,(H,22,24)/b15-8+,17-12+
InChIKeyPLRZSUXLSJBVJW-SZLFEGQVSA-N
MW380.53 g/mol
LogP3.23
Rot. Bonds11

About [2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate

[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate (PubChem CID 145149644) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is [2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate.

Molecular Properties

Compound Name[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate
PubChem CID145149644
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate
SMILESC/C=C(\C)CC(C)CC/C=C(\C)C(=O)OCC(=O)NC(C)C(=O)N(C)CC
InChIInChI=1S/C21H36N2O4/c1-8-15(3)13-16(4)11-10-12-17(5)21(26)27-14-19(24)22-18(6)20(25)23(7)9-2/h8,12,16,18H,9-11,13-14H2,1-7H3,(H,22,24)/b15-8+,17-12+
InChIKeyPLRZSUXLSJBVJW-SZLFEGQVSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-6,8-dimethyldeca-2,8-dienoate
CID 145149731
(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid
CID 145149626
[2-[[1-[[2-[[2-[[1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (E,8S)-2,6,8-trimethyldec-2-enoate;4-methylphenol;propane
CID 145149678
(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[(2R)-2-[[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid;toluene
CID 145149728
N-ethyl-N-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanamide
CID 103113639
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-4-hydroxypentanamide
CID 103113627
ethyl 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 103113071
N-ethyl-N-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 103108695
N-ethyl-N-methyl-2-(3-sulfanylpropanoylamino)propanamide
CID 107036969
(2S)-2-amino-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]butanamide
CID 103109126
N-ethyl-2-(ethylcarbamothioylamino)-N-methylpropanamide
CID 103108210
ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate
CID 11770193

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate?
The IUPAC name of [2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate (CID 145149644) is [2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate.
What is the SMILES notation for [2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate?
The canonical SMILES for [2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate is C/C=C(\C)CC(C)CC/C=C(\C)C(=O)OCC(=O)NC(C)C(=O)N(C)CC.
What is the InChIKey of [2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate?
The InChIKey is PLRZSUXLSJBVJW-SZLFEGQVSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-8-15(3)13-16(4)11-10-12-17(5)21(26)27-14-19(24)22-18(6)20(25)23(7)9-2/h8,12,16,18H,9-11,13-14H2,1-7H3,(H,22,24)/b15-8+,17-12+.
What are the key properties of [2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate?
[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate has a molecular weight of 380.53 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate is sourced from PubChem (CID 145149644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).