bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate

C26H45NO4 — CID 130327971

IUPACbis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
SMILESCCCCC(CC)COC(=O)C(=C/C=C1\CCCN1C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H45NO4/c1-6-10-13-21(8-3)19-30-25(28)24(17-16-23-15-12-18-27(23)5)26(29)31-20-22(9-4)14-11-7-2/h16-17,21-22H,6-15,18-20H2,1-5H3/b23-16+,24-17?
InChIKeyPXOXNQYUWZKMSQ-PSERORDQSA-N
MW435.65 g/mol
LogP6.04
Rot. Bonds15

About bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate

bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate (PubChem CID 130327971) has the molecular formula C26H45NO4 and a molecular weight of 435.65 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
PubChem CID130327971
Molecular FormulaC26H45NO4
Molecular Weight435.65 g/mol
Exact Mass435.33
IUPAC Namebis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
SMILESCCCCC(CC)COC(=O)C(=C/C=C1\CCCN1C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H45NO4/c1-6-10-13-21(8-3)19-30-25(28)24(17-16-23-15-12-18-27(23)5)26(29)31-20-22(9-4)14-11-7-2/h16-17,21-22H,6-15,18-20H2,1-5H3/b23-16+,24-17?
InChIKeyPXOXNQYUWZKMSQ-PSERORDQSA-N
XLogP6.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.04
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'}

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Related Compounds

bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate
CID 130327979
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2-pyrrolidin-1-ylpropanoate
CID 141096243
6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139812340
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
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 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate
CID 141004678
2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate (CID 130327971) is bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate is CCCCC(CC)COC(=O)C(=C/C=C1\CCCN1C)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate?
The InChIKey is PXOXNQYUWZKMSQ-PSERORDQSA-N. The full InChI is InChI=1S/C26H45NO4/c1-6-10-13-21(8-3)19-30-25(28)24(17-16-23-15-12-18-27(23)5)26(29)31-20-22(9-4)14-11-7-2/h16-17,21-22H,6-15,18-20H2,1-5H3/b23-16+,24-17?.
What are the key properties of bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate?
bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate has a molecular weight of 435.65 g/mol, XLogP of 6.04, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate is sourced from PubChem (CID 130327971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).