diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate

C16H23NO4 — CID 102521562

IUPACdiethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate
SMILESC=CCN(CC=C)C(C#CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C16H23NO4/c1-5-11-17(12-6-2)14(13-16(19)21-8-4)9-10-15(18)20-7-3/h5-6,14H,1-2,7-8,11-13H2,3-4H3
InChIKeyQSASVZFIWYNVQO-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.55
Rot. Bonds9

About diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate

diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate (PubChem CID 102521562) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate.

Molecular Properties

Compound Namediethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate
PubChem CID102521562
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namediethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate
SMILESC=CCN(CC=C)C(C#CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C16H23NO4/c1-5-11-17(12-6-2)14(13-16(19)21-8-4)9-10-15(18)20-7-3/h5-6,14H,1-2,7-8,11-13H2,3-4H3
InChIKeyQSASVZFIWYNVQO-UHFFFAOYSA-N
XLogP1.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]pentanoate
CID 83043236
ethyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-prop-2-enylamino]acetate
CID 115539173
ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate
CID 132820559
ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate
CID 10977177
ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate
CID 107262087
ethyl 2-[[methyl(propan-2-yl)sulfamoyl]-prop-2-enylamino]acetate
CID 78977560
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate
CID 11311676
ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
CID 167666634
3-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 106484521
ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate
CID 126494805
ethyl 2-[2,2-dimethoxyethyl(prop-2-enyl)amino]acetate
CID 115539187

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate?
The IUPAC name of diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate (CID 102521562) is diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate.
What is the SMILES notation for diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate?
The canonical SMILES for diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate is C=CCN(CC=C)C(C#CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate?
The InChIKey is QSASVZFIWYNVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-11-17(12-6-2)14(13-16(19)21-8-4)9-10-15(18)20-7-3/h5-6,14H,1-2,7-8,11-13H2,3-4H3.
What are the key properties of diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate?
diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate has a molecular weight of 293.36 g/mol, XLogP of 1.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate is sourced from PubChem (CID 102521562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).