bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate

C27H47NO4 — CID 130327979

IUPACbis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate
SMILESCCCCC(CC)COC(=O)C(=C/C=C/N1CCCCC1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C27H47NO4/c1-5-9-15-23(7-3)21-31-26(29)25(17-14-20-28-18-12-11-13-19-28)27(30)32-22-24(8-4)16-10-6-2/h14,17,20,23-24H,5-13,15-16,18-19,21-22H2,1-4H3/b20-14+,25-17?
InChIKeyPNWOVCBYINZTSF-QHJBQMLTSA-N
MW449.68 g/mol
LogP6.43
Rot. Bonds16

About bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate

bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate (PubChem CID 130327979) has the molecular formula C27H47NO4 and a molecular weight of 449.68 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate
PubChem CID130327979
Molecular FormulaC27H47NO4
Molecular Weight449.68 g/mol
Exact Mass449.35
IUPAC Namebis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate
SMILESCCCCC(CC)COC(=O)C(=C/C=C/N1CCCCC1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C27H47NO4/c1-5-9-15-23(7-3)21-31-26(29)25(17-14-20-28-18-12-11-13-19-28)27(30)32-22-24(8-4)16-10-6-2/h14,17,20,23-24H,5-13,15-16,18-19,21-22H2,1-4H3/b20-14+,25-17?
InChIKeyPNWOVCBYINZTSF-QHJBQMLTSA-N
XLogP6.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
CID 130327971
2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
CID 123960082
2-ethylhexyl 2-pyrrolidin-1-ylpropanoate
CID 141096243
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate
CID 146188162
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 92522910
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate (CID 130327979) is bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate is CCCCC(CC)COC(=O)C(=C/C=C/N1CCCCC1)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate?
The InChIKey is PNWOVCBYINZTSF-QHJBQMLTSA-N. The full InChI is InChI=1S/C27H47NO4/c1-5-9-15-23(7-3)21-31-26(29)25(17-14-20-28-18-12-11-13-19-28)27(30)32-22-24(8-4)16-10-6-2/h14,17,20,23-24H,5-13,15-16,18-19,21-22H2,1-4H3/b20-14+,25-17?.
What are the key properties of bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate?
bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate has a molecular weight of 449.68 g/mol, XLogP of 6.43, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate is sourced from PubChem (CID 130327979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).